Specifier | Space group |
---|---|
Extraction Method | AutoTableParser |
Specifier Updated | False |
Specifier | Crystal system |
---|---|
System | Monoclinic |
Value | 3127.5 |
---|---|
Units | Angstrom^(3.0) |
Raw Value | 3127.5(4) |
Raw Units | Å3 |
Specifier | V |
error | 0.4 |
Symbol | P21/c |
---|---|
Specifier | Space group |
Value | 8.4124 |
---|---|
Units | Angstrom^(1.0) |
Raw Value | 8.4124(6) |
Raw Units | Å |
Specifier | a |
error | 0.0006000000000000001 |
Value | 22.0645 |
---|---|
Units | Angstrom^(1.0) |
Raw Value | 22.0645(15) |
Raw Units | Å |
Specifier | b |
error | 0.0015 |
Value | 100.896 |
---|---|
Units | Degrees^(1.0) |
Raw Value | 100.896(1) |
Raw Units | [°] |
Specifier | β |
error | 0.001 |
Value | 90.0 |
---|---|
Units | Degrees^(1.0) |
Raw Value | 90 |
Raw Units | [°] |
Specifier | α |
Value | 90.0 |
---|---|
Units | Degrees^(1.0) |
Raw Value | 90 |
Raw Units | [°] |
Specifier | γ |
Specifier | Space group |
---|
Value | 8.0 |
---|---|
Raw Value | 8 |
Specifier | Z |
Value | 1481.0 |
---|---|
Raw Value | 1481 |
Specifier | F(000) |
Value | 100.0 |
---|---|
Units | Kelvin^(1.0) |
Raw Value | 100 |
Raw Units | K |
Specifier | T |
Value | 0.12 |
---|---|
Units | (10^3.0) * Meter^(-1.0) |
Raw Value | 0.120 |
Raw Units | [/mm] |
Specifier | μ |
Value | 422.21 |
---|---|
Raw Value | 422.21 |
Specifier | Formula weight |
Specifier | Space group |
---|---|
Extraction Method | AutoTableParser |
Specifier Updated | False |
Specifier | Crystal system |
---|---|
System | Monoclinic |
Value | 1949.0 |
---|---|
Units | Angstrom^(3.0) |
Raw Value | 1949.0(7) |
Raw Units | Å3 |
Specifier | V |
error | 0.7000000000000001 |
Symbol | P21/c |
---|---|
Specifier | Space group |
Value | 5.2 |
---|---|
Units | Angstrom^(1.0) |
Raw Value | 5.200(1) |
Raw Units | Å |
Specifier | a |
error | 0.001 |
Value | 39.96 |
---|---|
Units | Angstrom^(1.0) |
Raw Value | 39.960(8) |
Raw Units | Å |
Specifier | b |
error | 0.008 |
Value | 90.55 |
---|---|
Units | Degrees^(1.0) |
Raw Value | 90.55(3) |
Raw Units | [°] |
Specifier | β |
error | 0.03 |
Value | 90.0 |
---|---|
Units | Degrees^(1.0) |
Raw Value | 90 |
Raw Units | [°] |
Specifier | α |
Value | 90.0 |
---|---|
Units | Degrees^(1.0) |
Raw Value | 90 |
Raw Units | [°] |
Specifier | γ |
Specifier | Space group |
---|
Value | 4.0 |
---|---|
Raw Value | 4 |
Specifier | Z |
Value | 885.0 |
---|---|
Raw Value | 885 |
Specifier | F(000) |
Value | 100.0 |
---|---|
Units | Kelvin^(1.0) |
Raw Value | 100 |
Raw Units | K |
Specifier | T |
Value | 0.249 |
---|---|
Units | (10^3.0) * Meter^(-1.0) |
Raw Value | 0.249 |
Raw Units | [/mm] |
Specifier | μ |
Value | 369.385 |
---|---|
Raw Value | 369.385 |
Specifier | Formula weight |
Specifier | Space group |
---|---|
Extraction Method | AutoTableParser |
Specifier Updated | False |
Specifier | Crystal system |
---|---|
System | Triclinic |
Value | 712.34 |
---|---|
Units | Angstrom^(3.0) |
Raw Value | 712.34(18) |
Raw Units | Å3 |
Specifier | V |
error | 0.18 |
Symbol | P |
---|---|
Specifier | Space group |
Value | 4.26 |
---|---|
Units | Angstrom^(1.0) |
Raw Value | 4.2600(6) |
Raw Units | Å |
Specifier | a |
error | 0.0006000000000000001 |
Value | 9.7217 |
---|---|
Units | Angstrom^(1.0) |
Raw Value | 9.7217(12) |
Raw Units | Å |
Specifier | b |
error | 0.0012000000000000001 |
Value | 17.862 |
---|---|
Units | Angstrom^(1.0) |
Raw Value | 17.862(3) |
Raw Units | Å |
Specifier | c |
error | 0.003 |
Value | 87.712 |
---|---|
Units | Degrees^(1.0) |
Raw Value | 87.712(9) |
Raw Units | [°] |
Specifier | β |
error | 0.009000000000000001 |
Value | 78.225 |
---|---|
Units | Degrees^(1.0) |
Raw Value | 78.225(8) |
Raw Units | [°] |
Specifier | α |
error | 0.008 |
Value | 79.626 |
---|---|
Units | Degrees^(1.0) |
Raw Value | 79.626(7) |
Raw Units | [°] |
Specifier | γ |
error | 0.007 |
Specifier | Space group |
---|
Value | 2.0 |
---|---|
Raw Value | 2 |
Specifier | Z |
Value | 336.0 |
---|---|
Raw Value | 336 |
Specifier | F(000) |
Value | 100.0 |
---|---|
Units | Kelvin^(1.0) |
Raw Value | 100 |
Raw Units | K |
Specifier | T |
Value | 0.949 |
---|---|
Units | (10^3.0) * Meter^(-1.0) |
Raw Value | 0.949 |
Raw Units | [/mm] |
Specifier | μ |
Value | 319.33 |
---|---|
Raw Value | 319.33 |
Specifier | Formula weight |
Specifier | Space group |
---|---|
Extraction Method | AutoTableParser |
Specifier Updated | False |
Specifier | Crystal system |
---|---|
System | Monoclinic |
Value | 1592.0 |
---|---|
Units | Angstrom^(3.0) |
Raw Value | 1592.0(2) |
Raw Units | Å3 |
Specifier | V |
error | 0.2 |
Symbol | P21/c |
---|---|
Specifier | Space group |
Value | 8.2477 |
---|---|
Units | Angstrom^(1.0) |
Raw Value | 8.2477(6) |
Raw Units | Å |
Specifier | a |
error | 0.0006000000000000001 |
Value | 21.6745 |
---|---|
Units | Angstrom^(1.0) |
Raw Value | 21.6745(17) |
Raw Units | Å |
Specifier | b |
error | 0.0017000000000000001 |
Value | 110.692 |
---|---|
Units | Degrees^(1.0) |
Raw Value | 110.692(1) |
Raw Units | [°] |
Specifier | β |
error | 0.001 |
Value | 90.0 |
---|---|
Units | Degrees^(1.0) |
Raw Value | 90 |
Raw Units | [°] |
Specifier | α |
Value | 90.0 |
---|---|
Units | Degrees^(1.0) |
Raw Value | 90 |
Raw Units | [°] |
Specifier | γ |
Specifier | Space group |
---|
Value | 4.0 |
---|---|
Raw Value | 4 |
Specifier | Z |
Value | 752.0 |
---|---|
Raw Value | 752 |
Specifier | F(000) |
Value | 100.0 |
---|---|
Units | Kelvin^(1.0) |
Raw Value | 100 |
Raw Units | K |
Specifier | T |
Value | 0.118 |
---|---|
Units | (10^3.0) * Meter^(-1.0) |
Raw Value | 0.118 |
Raw Units | [/mm] |
Specifier | μ |
Value | 355.37 |
---|---|
Raw Value | 355.37 |
Specifier | Formula weight |
Specifier | Space group |
---|---|
Extraction Method | AutoTableParser |
Specifier Updated | False |
Specifier | Crystal system |
---|---|
System | Monoclinic |
Value | 3264.4 |
---|---|
Units | Angstrom^(3.0) |
Raw Value | 3264.4(12) |
Raw Units | Å3 |
Specifier | V |
error | 1.2000000000000002 |
Symbol | C2/c |
---|---|
Specifier | Space group |
Value | 30.073 |
---|---|
Units | Angstrom^(1.0) |
Raw Value | 30.073(6) |
Raw Units | Å |
Specifier | a |
error | 0.006 |
Value | 6.7129 |
---|---|
Units | Angstrom^(1.0) |
Raw Value | 6.7129(14) |
Raw Units | Å |
Specifier | b |
error | 0.0014 |
Value | 104.76 |
---|---|
Units | Degrees^(1.0) |
Raw Value | 104.76(3) |
Raw Units | [°] |
Specifier | β |
error | 0.03 |
Value | 90.0 |
---|---|
Units | Degrees^(1.0) |
Raw Value | 90 |
Raw Units | [°] |
Specifier | α |
Value | 90.0 |
---|---|
Units | Degrees^(1.0) |
Raw Value | 90 |
Raw Units | [°] |
Specifier | γ |
Specifier | Space group |
---|
Value | 8.0 |
---|---|
Raw Value | 8 |
Specifier | Z |
Value | 1520.0 |
---|---|
Raw Value | 1520 |
Specifier | F(000) |
Value | 100.0 |
---|---|
Units | Kelvin^(1.0) |
Raw Value | 100 |
Raw Units | K |
Specifier | T |
Value | 0.069 |
---|---|
Units | (10^3.0) * Meter^(-1.0) |
Raw Value | 0.069 |
Raw Units | [/mm] |
Specifier | μ |
Value | 361.37 |
---|---|
Raw Value | 361.37 |
Specifier | Formula weight |
Data | Row Categories | Column Categories |
---|---|---|
351.28 | Formula weight | Enoxacin , C15H17FN4O3·1.7H2O |
422.21 | Formula weight | Lomefloxacin , C17H20F2N3O3·2H2O ·0.95Cl |
369.385 | Formula weight | Nadifloxacin , C19H21FN2O4·0.5H2O |
319.33 | Formula weight | Norfloxacin , C16H18FN3O3 |
355.37 | Formula weight | Norfloxacin , C16H18FN3O3·2H2O |
361.37 | Formula weight | Ofloxacin , C18H20FN3O4 |
Monoclinic | Crystal system | Enoxacin , C15H17FN4O3·1.7H2O |
Monoclinic | Crystal system | Lomefloxacin , C17H20F2N3O3·2H2O ·0.95Cl |
Monoclinic | Crystal system | Nadifloxacin , C19H21FN2O4·0.5H2O |
Triclinic | Crystal system | Norfloxacin , C16H18FN3O3 |
Monoclinic | Crystal system | Norfloxacin , C16H18FN3O3·2H2O |
Monoclinic | Crystal system | Ofloxacin , C18H20FN3O4 |
P21/c (No. 14) | Space group | Enoxacin , C15H17FN4O3·1.7H2O |
P21/c (No. 14) | Space group | Lomefloxacin , C17H20F2N3O3·2H2O ·0.95Cl |
P21/n (No. 14) | Space group | Nadifloxacin , C19H21FN2O4·0.5H2O |
P (No. 2) | Space group | Norfloxacin , C16H18FN3O3 |
P21/c (No. 14) | Space group | Norfloxacin , C16H18FN3O3·2H2O |
C2/c (No. 15) | Space group | Ofloxacin , C18H20FN3O4 |
8 | Z | Enoxacin , C15H17FN4O3·1.7H2O |
4 | Z | Lomefloxacin , C17H20F2N3O3·2H2O ·0.95Cl |
4 | Z | Nadifloxacin , C19H21FN2O4·0.5H2O |
2 | Z | Norfloxacin , C16H18FN3O3 |
4 | Z | Norfloxacin , C16H18FN3O3·2H2O |
8 | Z | Ofloxacin , C18H20FN3O4 |
8.4124(6) | a/Å | Enoxacin , C15H17FN4O3·1.7H2O |
5.200(1) | a/Å | Lomefloxacin , C17H20F2N3O3·2H2O ·0.95Cl |
10.7365(5) | a/Å | Nadifloxacin , C19H21FN2O4·0.5H2O |
4.2600(6) | a/Å | Norfloxacin , C16H18FN3O3 |
8.2477(6) | a/Å | Norfloxacin , C16H18FN3O3·2H2O |
30.073(6) | a/Å | Ofloxacin , C18H20FN3O4 |
22.0645(15) | b/Å | Enoxacin , C15H17FN4O3·1.7H2O |
39.960(8) | b/Å | Lomefloxacin , C17H20F2N3O3·2H2O ·0.95Cl |
17.1268(8) | b/Å | Nadifloxacin , C19H21FN2O4·0.5H2O |
9.7217(12) | b/Å | Norfloxacin , C16H18FN3O3 |
21.6745(17) | b/Å | Norfloxacin , C16H18FN3O3·2H2O |
6.7129(14) | b/Å | Ofloxacin , C18H20FN3O4 |
17.1587(12) | c/Å | Enoxacin , C15H17FN4O3·1.7H2O |
9.380(2) | c/Å | Lomefloxacin , C17H20F2N3O3·2H2O ·0.95Cl |
18.7756(8) | c/Å | Nadifloxacin , C19H21FN2O4·0.5H2O |
17.862(3) | c/Å | Norfloxacin , C16H18FN3O3 |
9.5199(7) | c/Å | Norfloxacin , C16H18FN3O3·2H2O |
16.722(3) | c/Å | Ofloxacin , C18H20FN3O4 |
90 | α [°] | Enoxacin , C15H17FN4O3·1.7H2O |
90 | α [°] | Lomefloxacin , C17H20F2N3O3·2H2O ·0.95Cl |
90 | α [°] | Nadifloxacin , C19H21FN2O4·0.5H2O |
78.225(8) | α [°] | Norfloxacin , C16H18FN3O3 |
90 | α [°] | Norfloxacin , C16H18FN3O3·2H2O |
90 | α [°] | Ofloxacin , C18H20FN3O4 |
100.896(1) | β [°] | Enoxacin , C15H17FN4O3·1.7H2O |
90.55(3) | β [°] | Lomefloxacin , C17H20F2N3O3·2H2O ·0.95Cl |
91.203(3) | β [°] | Nadifloxacin , C19H21FN2O4·0.5H2O |
87.712(9) | β [°] | Norfloxacin , C16H18FN3O3 |
110.692(1) | β [°] | Norfloxacin , C16H18FN3O3·2H2O |
104.76(3) | β [°] | Ofloxacin , C18H20FN3O4 |
90 | γ [°] | Enoxacin , C15H17FN4O3·1.7H2O |
90 | γ [°] | Lomefloxacin , C17H20F2N3O3·2H2O ·0.95Cl |
90 | γ [°] | Nadifloxacin , C19H21FN2O4·0.5H2O |
79.626(7) | γ [°] | Norfloxacin , C16H18FN3O3 |
90 | γ [°] | Norfloxacin , C16H18FN3O3·2H2O |
90 | γ [°] | Ofloxacin , C18H20FN3O4 |
3127.5(4) | V/Å3 | Enoxacin , C15H17FN4O3·1.7H2O |
1949.0(7) | V/Å3 | Lomefloxacin , C17H20F2N3O3·2H2O ·0.95Cl |
3451.7(3) | V/Å3 | Nadifloxacin , C19H21FN2O4·0.5H2O |
712.34(18) | V/Å3 | Norfloxacin , C16H18FN3O3 |
1592.0(2) | V/Å3 | Norfloxacin , C16H18FN3O3·2H2O |
3264.4(12) | V/Å3 | Ofloxacin , C18H20FN3O4 |
1.492 | Density [g cm−3] | Enoxacin , C15H17FN4O3·1.7H2O |
1.439 | Density [g cm−3] | Lomefloxacin , C17H20F2N3O3·2H2O ·0.95Cl |
1.422 | Density [g cm−3] | Nadifloxacin , C19H21FN2O4·0.5H2O |
1.489 | Density [g cm−3] | Norfloxacin , C16H18FN3O3 |
1.483 | Density [g cm−3] | Norfloxacin , C16H18FN3O3·2H2O |
1.471 | Density [g cm−3] | Ofloxacin , C18H20FN3O4 |
0.120 | μ [/mm] | Enoxacin , C15H17FN4O3·1.7H2O |
0.249 | μ [/mm] | Lomefloxacin , C17H20F2N3O3·2H2O ·0.95Cl |
0.912 | μ [/mm] | Nadifloxacin , C19H21FN2O4·0.5H2O |
0.949 | μ [/mm] | Norfloxacin , C16H18FN3O3 |
0.118 | μ [/mm] | Norfloxacin , C16H18FN3O3·2H2O |
0.069 | μ [/mm] | Ofloxacin , C18H20FN3O4 |
1481 | F(000) | Enoxacin , C15H17FN4O3·1.7H2O |
885 | F(000) | Lomefloxacin , C17H20F2N3O3·2H2O ·0.95Cl |
1560 | F(000) | Nadifloxacin , C19H21FN2O4·0.5H2O |
336 | F(000) | Norfloxacin , C16H18FN3O3 |
752 | F(000) | Norfloxacin , C16H18FN3O3·2H2O |
1520 | F(000) | Ofloxacin , C18H20FN3O4 |
0.08 × 0.11 × 0.21 | Crystal size/mm | Enoxacin , C15H17FN4O3·1.7H2O |
0.01 × 0.01 × 0.05 | Crystal size/mm | Lomefloxacin , C17H20F2N3O3·2H2O ·0.95Cl |
0.05 × 0.07 × 0.12 | Crystal size/mm | Nadifloxacin , C19H21FN2O4·0.5H2O |
0.04 × 0.04 × 0.10 | Crystal size/mm | Norfloxacin , C16H18FN3O3 |
0.05 × 0.05 × 0.20 | Crystal size/mm | Norfloxacin , C16H18FN3O3·2H2O |
0.17 × 0.19 × 0.20 | Crystal size/mm | Ofloxacin , C18H20FN3O4 |
NoValue | Data collection | Enoxacin , C15H17FN4O3·1.7H2O |
NoValue | Data collection | Lomefloxacin , C17H20F2N3O3·2H2O ·0.95Cl |
NoValue | Data collection | Nadifloxacin , C19H21FN2O4·0.5H2O |
NoValue | Data collection | Norfloxacin , C16H18FN3O3 |
NoValue | Data collection | Norfloxacin , C16H18FN3O3·2H2O |
NoValue | Data collection | Ofloxacin , C18H20FN3O4 |
100 | T/K | Enoxacin , C15H17FN4O3·1.7H2O |
100 | T/K | Lomefloxacin , C17H20F2N3O3·2H2O ·0.95Cl |
100 | T/K | Nadifloxacin , C19H21FN2O4·0.5H2O |
100 | T/K | Norfloxacin , C16H18FN3O3 |
100 | T/K | Norfloxacin , C16H18FN3O3·2H2O |
100 | T/K | Ofloxacin , C18H20FN3O4 |
Mo-Kα, 0.7107 | Radiation type, λ/Å | Enoxacin , C15H17FN4O3·1.7H2O |
Synchrotron, 0.8000 | Radiation type, λ/Å | Lomefloxacin , C17H20F2N3O3·2H2O ·0.95Cl |
Cu-Kα, 1.5418 | Radiation type, λ/Å | Nadifloxacin , C19H21FN2O4·0.5H2O |
Cu-Kα, 1.5418 | Radiation type, λ/Å | Norfloxacin , C16H18FN3O3 |
Mo-Kα, 0.7107 | Radiation type, λ/Å | Norfloxacin , C16H18FN3O3·2H2O |
Ag-Kα, 0.5608 | Radiation type, λ/Å | Ofloxacin , C18H20FN3O4 |
1.5, 46.5 | θmin, θmax [°] | Enoxacin , C15H17FN4O3·1.7H2O |
2.3, 25.8 | θmin, θmax [°] | Lomefloxacin , C17H20F2N3O3·2H2O ·0.95Cl |
3.5, 71.7 | θmin, θmax [°] | Nadifloxacin , C19H21FN2O4·0.5H2O |
2.5, 67.3 | θmin, θmax [°] | Norfloxacin , C16H18FN3O3 |
1.9, 33.3 | θmin, θmax [°] | Norfloxacin , C16H18FN3O3·2H2O |
1.1, 26.0 | θmin, θmax [°] | Ofloxacin , C18H20FN3O4 |
1.02 | (sinθ/λ)max [Å−1] | Enoxacin , C15H17FN4O3·1.7H2O |
0.54 | (sinθ/λ)max [Å−1] | Lomefloxacin , C17H20F2N3O3·2H2O ·0.95Cl |
0.62 | (sinθ/λ)max [Å−1] | Nadifloxacin , C19H21FN2O4·0.5H2O |
0.60 | (sinθ/λ)max [Å−1] | Norfloxacin , C16H18FN3O3 |
0.77 | (sinθ/λ)max [Å−1] | Norfloxacin , C16H18FN3O3·2H2O |
0.78 | (sinθ/λ)max [Å−1] | Ofloxacin , C18H20FN3O4 |
493757, 27877 | Tot., Uniq. reflections | Enoxacin , C15H17FN4O3·1.7H2O |
18001, 2299 | Tot., Uniq. reflections | Lomefloxacin , C17H20F2N3O3·2H2O ·0.95Cl |
61505, 6659 | Tot., Uniq. reflections | Nadifloxacin , C19H21FN2O4·0.5H2O |
16718, 2479 | Tot., Uniq. reflections | Norfloxacin , C16H18FN3O3 |
32868, 6042 | Tot., Uniq. reflections | Norfloxacin , C16H18FN3O3·2H2O |
84774, 6517 | Tot., Uniq. reflections | Ofloxacin , C18H20FN3O4 |
17859 | Observed refl. [I > 3σ (I)] | Enoxacin , C15H17FN4O3·1.7H2O |
2141 | Observed refl. [I > 3σ (I)] | Lomefloxacin , C17H20F2N3O3·2H2O ·0.95Cl |
4901 | Observed refl. [I > 3σ (I)] | Nadifloxacin , C19H21FN2O4·0.5H2O |
1990 | Observed refl. [I > 3σ (I)] | Norfloxacin , C16H18FN3O3 |
4059 | Observed refl. [I > 3σ (I)] | Norfloxacin , C16H18FN3O3·2H2O |
4908 | Observed refl. [I > 3σ (I)] | Ofloxacin , C18H20FN3O4 |
99.8 | Overall completeness [%] | Enoxacin , C15H17FN4O3·1.7H2O |
87.4 | Overall completeness [%] | Lomefloxacin , C17H20F2N3O3·2H2O ·0.95Cl |
98.6 | Overall completeness [%] | Nadifloxacin , C19H21FN2O4·0.5H2O |
96.3 | Overall completeness [%] | Norfloxacin , C16H18FN3O3 |
98.6 | Overall completeness [%] | Norfloxacin , C16H18FN3O3·2H2O |
99.8 | Overall completeness [%] | Ofloxacin , C18H20FN3O4 |
17.38 | Redundancy | Enoxacin , C15H17FN4O3·1.7H2O |
6.69 | Redundancy | Lomefloxacin , C17H20F2N3O3·2H2O ·0.95Cl |
8.99 | Redundancy | Nadifloxacin , C19H21FN2O4·0.5H2O |
6.21 | Redundancy | Norfloxacin , C16H18FN3O3 |
5.32 | Redundancy | Norfloxacin , C16H18FN3O3·2H2O |
12.27 | Redundancy | Ofloxacin , C18H20FN3O4 |
0.042 | Rint | Enoxacin , C15H17FN4O3·1.7H2O |
0.086 | Rint | Lomefloxacin , C17H20F2N3O3·2H2O ·0.95Cl |
0.033 | Rint | Nadifloxacin , C19H21FN2O4·0.5H2O |
0.075 | Rint | Norfloxacin , C16H18FN3O3 |
0.037 | Rint | Norfloxacin , C16H18FN3O3·2H2O |
0.054 | Rint | Ofloxacin , C18H20FN3O4 |
17859, 602 | Nref, Npar | Enoxacin , C15H17FN4O3·1.7H2O |
2141, 243 | Nref, Npar | Lomefloxacin , C17H20F2N3O3·2H2O ·0.95Cl |
4901, 478 | Nref, Npar | Nadifloxacin , C19H21FN2O4·0.5H2O |
1990, 226 | Nref, Npar | Norfloxacin , C16H18FN3O3 |
4059, 292 | Nref, Npar | Norfloxacin , C16H18FN3O3·2H2O |
4908, 255 | Nref, Npar | Ofloxacin , C18H20FN3O4 |
0.0273, 0.0172 | R,wR | Enoxacin , C15H17FN4O3·1.7H2O |
0.0703, 0.1056 | R,wR | Lomefloxacin , C17H20F2N3O3·2H2O ·0.95Cl |
0.0484, 0.0557 | R,wR | Nadifloxacin , C19H21FN2O4·0.5H2O |
0.1155, 0.1918 | R,wR | Norfloxacin , C16H18FN3O3 |
0.0311, 0.0261 | R,wR | Norfloxacin , C16H18FN3O3·2H2O |
0.0346, 0.0344 | R,wR | Ofloxacin , C18H20FN3O4 |
2.78 | S | Enoxacin , C15H17FN4O3·1.7H2O |
3.91 | S | Lomefloxacin , C17H20F2N3O3·2H2O ·0.95Cl |
3.09 | S | Nadifloxacin , C19H21FN2O4·0.5H2O |
1.59 | S | Norfloxacin , C16H18FN3O3 |
2.18 | S | Norfloxacin , C16H18FN3O3·2H2O |
2.73 | S | Ofloxacin , C18H20FN3O4 |
−0.27, 0.38 | Δρmin, Δρmax [e Å−3] | Enoxacin , C15H17FN4O3·1.7H2O |
−0.44, 0.31 | Δρmin, Δρmax [e Å−3] | Lomefloxacin , C17H20F2N3O3·2H2O ·0.95Cl |
−0.25, 1.03 | Δρmin, Δρmax [e Å−3] | Nadifloxacin , C19H21FN2O4·0.5H2O |
−0.50, 0.89 | Δρmin, Δρmax [e Å−3] | Norfloxacin , C16H18FN3O3 |
−0.22, 0.29 | Δρmin, Δρmax [e Å−3] | Norfloxacin , C16H18FN3O3·2H2O |
−0.29, 0.43 | Δρmin, Δρmax [e Å−3] | Ofloxacin , C18H20FN3O4 |
Data | Row Categories | Column Categories |
---|---|---|
0 | Politzer Analysis , Formal Charge Distribution | Uncharged structures , nadi , 0.5H2O |
0 | Politzer Analysis , Formal Charge Distribution | Uncharged structures , nor , — |
0 | Politzer Analysis , Formal Charge Distribution | Uncharged structures , oflox , — |
+ | Politzer Analysis , Formal Charge Distribution | Uncharged structures , cipro , HCl |
+ | Politzer Analysis , Formal Charge Distribution | Cationic structures , flero , H2O HCl |
+ | Politzer Analysis , Formal Charge Distribution | Cationic structures , lome , 4 H2O HCl |
+ | Politzer Analysis , Formal Charge Distribution | Cationic structures , moxi , HCl 0.5 H2O 0.5 CH3OH |
+− | Politzer Analysis , Formal Charge Distribution | Cationic structures , cipro , 6 H2O |
+− | Politzer Analysis , Formal Charge Distribution | Zwitterionic structures , eno , 3.4 H2O |
+− | Politzer Analysis , Formal Charge Distribution | Zwitterionic structures , eno , 3 H2O |
+− | Politzer Analysis , Formal Charge Distribution | Zwitterionic structures , nor , 2 H2O |
+− | Politzer Analysis , Formal Charge Distribution | Zwitterionic structures , spar , 3 H2O |
0.069 | Politzer Analysis , +S[e Å−1] | Uncharged structures , nadi , 0.5H2O |
0.073 | Politzer Analysis , +S[e Å−1] | Uncharged structures , nor , — |
0.057 | Politzer Analysis , +S[e Å−1] | Uncharged structures , oflox , — |
0.087 | Politzer Analysis , +S[e Å−1] | Uncharged structures , cipro , HCl |
0.083 | Politzer Analysis , +S[e Å−1] | Cationic structures , flero , H2O HCl |
0.083 | Politzer Analysis , +S[e Å−1] | Cationic structures , lome , 4 H2O HCl |
0.072 | Politzer Analysis , +S[e Å−1] | Cationic structures , moxi , HCl 0.5 H2O 0.5 CH3OH |
0.132 | Politzer Analysis , +S[e Å−1] | Cationic structures , cipro , 6 H2O |
0.121 | Politzer Analysis , +S[e Å−1] | Zwitterionic structures , eno , 3.4 H2O |
0.127 | Politzer Analysis , +S[e Å−1] | Zwitterionic structures , eno , 3 H2O |
0.136 | Politzer Analysis , +S[e Å−1] | Zwitterionic structures , nor , 2 H2O |
0.105 | Politzer Analysis , +S[e Å−1] | Zwitterionic structures , spar , 3 H2O |
−0.060 | Politzer Analysis , −S[e Å−1] | Uncharged structures , nadi , 0.5H2O |
−0.060 | Politzer Analysis , −S[e Å−1] | Uncharged structures , nor , — |
−0.059 | Politzer Analysis , −S[e Å−1] | Uncharged structures , oflox , — |
−0.084 | Politzer Analysis , −S[e Å−1] | Uncharged structures , cipro , HCl |
−0.076 | Politzer Analysis , −S[e Å−1] | Cationic structures , flero , H2O HCl |
−0.076 | Politzer Analysis , −S[e Å−1] | Cationic structures , lome , 4 H2O HCl |
−0.074 | Politzer Analysis , −S[e Å−1] | Cationic structures , moxi , HCl 0.5 H2O 0.5 CH3OH |
−0.138 | Politzer Analysis , −S[e Å−1] | Cationic structures , cipro , 6 H2O |
−0.131 | Politzer Analysis , −S[e Å−1] | Zwitterionic structures , eno , 3.4 H2O |
−0.136 | Politzer Analysis , −S[e Å−1] | Zwitterionic structures , eno , 3 H2O |
−0.138 | Politzer Analysis , −S[e Å−1] | Zwitterionic structures , nor , 2 H2O |
−0.126 | Politzer Analysis , −S[e Å−1] | Zwitterionic structures , spar , 3 H2O |
0.064 | Politzer Analysis , Π[e Å−1] | Uncharged structures , nadi , 0.5H2O |
0.067 | Politzer Analysis , Π[e Å−1] | Uncharged structures , nor , — |
0.058 | Politzer Analysis , Π[e Å−1] | Uncharged structures , oflox , — |
0.085 | Politzer Analysis , Π[e Å−1] | Uncharged structures , cipro , HCl |
0.080 | Politzer Analysis , Π[e Å−1] | Cationic structures , flero , H2O HCl |
0.079 | Politzer Analysis , Π[e Å−1] | Cationic structures , lome , 4 H2O HCl |
0.073 | Politzer Analysis , Π[e Å−1] | Cationic structures , moxi , HCl 0.5 H2O 0.5 CH3OH |
0.135 | Politzer Analysis , Π[e Å−1] | Cationic structures , cipro , 6 H2O |
0.125 | Politzer Analysis , Π[e Å−1] | Zwitterionic structures , eno , 3.4 H2O |
0.130 | Politzer Analysis , Π[e Å−1] | Zwitterionic structures , eno , 3 H2O |
0.137 | Politzer Analysis , Π[e Å−1] | Zwitterionic structures , nor , 2 H2O |
0.114 | Politzer Analysis , Π[e Å−1] | Zwitterionic structures , spar , 3 H2O |
0.011 | Politzer Analysis , σ2tot[e2 Å−2] | Uncharged structures , nadi , 0.5H2O |
0.012 | Politzer Analysis , σ2tot[e2 Å−2] | Uncharged structures , nor , — |
0.009 | Politzer Analysis , σ2tot[e2 Å−2] | Uncharged structures , oflox , — |
0.022 | Politzer Analysis , σ2tot[e2 Å−2] | Uncharged structures , cipro , HCl |
0.017 | Politzer Analysis , σ2tot[e2 Å−2] | Cationic structures , flero , H2O HCl |
0.020 | Politzer Analysis , σ2tot[e2 Å−2] | Cationic structures , lome , 4 H2O HCl |
0.017 | Politzer Analysis , σ2tot[e2 Å−2] | Cationic structures , moxi , HCl 0.5 H2O 0.5 CH3OH |
0.053 | Politzer Analysis , σ2tot[e2 Å−2] | Cationic structures , cipro , 6 H2O |
0.049 | Politzer Analysis , σ2tot[e2 Å−2] | Zwitterionic structures , eno , 3.4 H2O |
0.052 | Politzer Analysis , σ2tot[e2 Å−2] | Zwitterionic structures , eno , 3 H2O |
0.053 | Politzer Analysis , σ2tot[e2 Å−2] | Zwitterionic structures , nor , 2 H2O |
0.043 | Politzer Analysis , σ2tot[e2 Å−2] | Zwitterionic structures , spar , 3 H2O |
Data | Row Categories | Column Categories |
---|---|---|
0 | Dipole moment , Formal Charge Distribution | Uncharged structures , nadi , 0.5 H2O |
0 | Dipole moment , Formal Charge Distribution | Uncharged structures , nor , — |
0 | Dipole moment , Formal Charge Distribution | Uncharged structures , oflox , — |
+ | Dipole moment , Formal Charge Distribution | Uncharged structures , cipro , HCl |
+ | Dipole moment , Formal Charge Distribution | Cationic structures , flero , H2O HCl |
+ | Dipole moment , Formal Charge Distribution | Cationic structures , lome , 2 H2O HCl |
+ | Dipole moment , Formal Charge Distribution | Cationic structures , moxi , 0.5 H2O HCl CH3OH |
+− | Dipole moment , Formal Charge Distribution | Cationic structures , cipro , 6 H2O |
+− | Dipole moment , Formal Charge Distribution | Zwitterionic structures , eno , 1.72 H2O |
+− | Dipole moment , Formal Charge Distribution | Zwitterionic structures , eno , 3 H2O |
+− | Dipole moment , Formal Charge Distribution | Zwitterionic structures , nor , 2 H2O |
+− | Dipole moment , Formal Charge Distribution | Zwitterionic structures , spar , 3 H2O |
13.9 | Dipole moment , Invariom | Uncharged structures , nadi , 0.5 H2O |
13.8 | Dipole moment , Invariom | Uncharged structures , nor , — |
13.4 | Dipole moment , Invariom | Uncharged structures , oflox , — |
24.1 | Dipole moment , Invariom | Uncharged structures , cipro , HCl |
22.4 | Dipole moment , Invariom | Cationic structures , flero , H2O HCl |
23.4 | Dipole moment , Invariom | Cationic structures , lome , 2 H2O HCl |
24.0 | Dipole moment , Invariom | Cationic structures , moxi , 0.5 H2O HCl CH3OH |
39.4 | Dipole moment , Invariom | Cationic structures , cipro , 6 H2O |
37.5 | Dipole moment , Invariom | Zwitterionic structures , eno , 1.72 H2O |
37.6 | Dipole moment , Invariom | Zwitterionic structures , eno , 3 H2O |
38.4 | Dipole moment , Invariom | Zwitterionic structures , nor , 2 H2O |
37.4 | Dipole moment , Invariom | Zwitterionic structures , spar , 3 H2O |
10.3 | Dipole moment , Single Point (SP) Calculation | Uncharged structures , nadi , 0.5 H2O |
11.0 | Dipole moment , Single Point (SP) Calculation | Uncharged structures , nor , — |
10.8 | Dipole moment , Single Point (SP) Calculation |