Online Demo Results

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C20H22B2F8N6Pd
Specifier Space group
Extraction Method AutoTableParser
Specifier Updated False
Specifier Crystal system
System triclinic
Value 1218.2
Units Angstrom^(3.0)
Raw Value 1218.2(1)
Raw Units Å3
Specifier V
error 0.1
Symbol P1̄
Specifier Space group
Value 9.8872
Units Angstrom^(1.0)
Raw Value 9.8872(5)
Raw Units Å
Specifier a
error 0.0005
Value 9.9387
Units Angstrom^(1.0)
Raw Value 9.9387(5)
Raw Units Å
Specifier b
error 0.0005
Value 12.7418
Units Angstrom^(1.0)
Raw Value 12.7418(6)
Raw Units Å
Specifier c
error 0.0006000000000000001
Value 86.26
Units Degrees^(1.0)
Raw Value 86.260(3)
Raw Units °
Specifier β
error 0.003
Value 77.79
Units Degrees^(1.0)
Raw Value 77.790(3)
Raw Units °
Specifier α
error 0.003
Value 85.324
Units Degrees^(1.0)
Raw Value 85.324(3)
Raw Units °
Specifier γ
error 0.003
Specifier Space group
Value 2.0
Raw Value 2
Specifier Z
Value 624.0
Raw Value 624.00
Specifier F(000)
Value 183.2
Units Kelvin^(1.0)
Raw Value 183.2
Raw Units K
Specifier T
Value 0.845
Units (10^3.0) * Meter^(-1.0)
Raw Value 0.845
Raw Units mm−1
Specifier μ(Mo-Kα)
Value 626.44
Raw Value 626.44
Specifier Formula weight
Table-standardization powered by TableDataExtractor, view originals here
Data Row Categories Column Categories
[{CCC}PdBr] 1 Complex
350 1 T(coal.)/K
70.9 1 ΔG†/kJ mol−1
d6-dmso 1 Solvent
[{CNC}PdCl]Cl 2 Complex
308 2 T(coal.)/K
59.3 2 ΔG†/kJ mol−1
CDCl3 2 Solvent
[{CNC}PdCl]OTs 3 Complex
343 3 T(coal.)/K
66.0 3 ΔG†/kJ mol−1
d6-dmso 3 Solvent
[{CNC}PdBr]Br 4 Complex
278 4 T(coal.)/K
52.9 4 ΔG†/kJ mol−1
CDCl3 4 Solvent
[{CNC}PdBr]OTs 5 Complex
373 5 T(coal.)/K
77.6 5 ΔG†/kJ mol−1
d6-dmso 5 Solvent
[{CNC}PdI]I 6 Complex
208 6 T(coal.)/K
41.9 6 ΔG†/kJ mol−1
CD2Cl2 6 Solvent
[{CNC}PdI]OTs 7 Complex
338 7 T(coal.)/K
70.9 7 ΔG†/kJ mol−1
d6-dmso 7 Solvent
[{CNC}Pd(OH2)][BF4]2 8 Complex
>353 8 T(coal.)/K
>73 8 ΔG†/kJ mol−1
CDCl3 8 Solvent
[{CNC}PdCl]Cl 9 Complex
303 9 T(coal.)/K
60.0 9 ΔG†/kJ mol−1
CD2Cl2 9 Solvent
[{CNC}Pd(py)][BF4]2 10 Complex
>403 10 T(coal.)/K
>73 10 ΔG†/kJ mol−1
d6-dmso 10 Solvent
[{CNC′}PdBr]Br 11 Complex
303 11 T(coal.)/K
57.4 11 ΔG†/kJ mol−1
CDCl3 11 Solvent
[{CNC}Pd(OH2)][BF4]2 12 Complex
343 12 T(coal.)/K
68.5 12 ΔG†/kJ mol−1
d6-dmso 12 Solvent
Data Row Categories Column Categories
2.060(4) Pd(1)–N(5) Bond lengths/Å
2.017(4) Pd(1)–N(6) Bond lengths/Å
2.021(4) Pd(1)–C(11) Bond lengths/Å
2.027(4) Pd(1)–C(21) Bond lengths/Å
Bond angles/deg. Bond angles/deg. Bond lengths/Å
87.8(2) N(5)–Pd(1)–C(11) Bond lengths/Å
88.4(2) N(5)–Pd(1)–C(21) Bond lengths/Å
92.1(2) N(6)–Pd(1)–C(11) Bond lengths/Å
91.8(2) N(6)–Pd(1)–C(21) Bond lengths/Å
178.5(2) N(5)–Pd(1)–N(6) Bond lengths/Å
175.6(2) C(11)–Pd(1)–C(21) Bond lengths/Å
Dihedral angles/deg. Dihedral angles/deg. Bond lengths/Å
−41.1(3) C(11)–Pd(1)–N(5)–C(1) Bond lengths/Å
−65.1(3) C(11)–Pd(1)–N(6)–C(1) Bond lengths/Å
40.4(4) N(6)–Pd(1)–C(11)–N(2) Bond lengths/Å
39.2(5) N(6)–Pd(1)–C(21)–N(4) Bond lengths/Å
Data Row Categories Column Categories
626.44 Formula weight C20H22B2F8N6Pd
0.07 × 0.07 × 0.12 Crystal dimensions/mm C20H22B2F8N6Pd
triclinic Crystal system C20H22B2F8N6Pd
P1̄ Space group C20H22B2F8N6Pd
9.8872(5) a/Å C20H22B2F8N6Pd
9.9387(5) b/Å C20H22B2F8N6Pd
12.7418(6) c/Å C20H22B2F8N6Pd
77.790(3) α/° C20H22B2F8N6Pd
86.260(3) β/° C20H22B2F8N6Pd
85.324(3) γ/° C20H22B2F8N6Pd
1218.2(1) V/Å3 C20H22B2F8N6Pd
2 Z C20H22B2F8N6Pd
624.00 F(000) C20H22B2F8N6Pd
183.2 T/K C20H22B2F8N6Pd
1.708 Dc/Mg m−3 C20H22B2F8N6Pd
0.845 μ(Mo-Kα)/mm−1 C20H22B2F8N6Pd
15462 No. collected reflections C20H22B2F8N6Pd
5578, 0.047 No. unique reflections, Rint C20H22B2F8N6Pd
3701 No. of observed reflections C20H22B2F8N6Pd
334 No. of refined parameters C20H22B2F8N6Pd
0.049 wR(F) C20H22B2F8N6Pd
0.041 R[I > 3σ(I)] C20H22B2F8N6Pd
1.18 Goodness-of-fit C20H22B2F8N6Pd
0.92, −0.50 (Δρ) max, min/e Å−3 C20H22B2F8N6Pd
Data Row Categories Column Categories
Bond lengths/Å Bond lengths/Å 1
Bond lengths/Å Bond lengths/Å GS(1Br)
Bond lengths/Å Bond lengths/Å 2
Bond lengths/Å Bond lengths/Å GS(2Br)
2.014 Pd–E 1
2.017 Pd–E GS(1Br)
2.066 Pd–E 2
2.093 Pd–E GS(2Br)
2.00 Pd–C(11) 1
2.035 Pd–C(11) GS(1Br)
2.020 Pd–C(11) 2
2.034 Pd–C(11) GS(2Br)
2.5388 Pd–Br 1
2.558 Pd–Br GS(1Br)
2.4250 Pd–Br 2
2.422 Pd–Br GS(2Br)
1.33 C(12)–C(13) 1
1.366 C(12)–C(13) GS(1Br)
1.328 C(12)–C(13) 2
1.358 C(12)–C(13) GS(2Br)
Bond angles/deg. Bond angles/deg. 1
Bond angles/deg. Bond angles/deg. GS(1Br)
Bond angles/deg. Bond angles/deg. 2
Bond angles/deg. Bond angles/deg. GS(2Br)
170.9 C(11)–Pd–C(21) 1
172.2 C(11)–Pd–C(21) GS(1Br)
173.2 C(11)–Pd–C(21) 2
174.9 C(11)–Pd–C(21) GS(2Br)
85.1 E–Pd–C(11) 1
86.1 E–Pd–C(11) GS(1Br)
86.7 E–Pd–C(11) 2
87.5 E–Pd–C(11) GS(2Br)
179.6 E–Pd–Br 1
180.0 E–Pd–Br GS(1Br)
178.9 E–Pd–Br 2
180.0 E–Pd–Br GS(2Br)
Dihedral angles/deg. Dihedral angles/deg. 1
Dihedral angles/deg. Dihedral angles/deg. GS(1Br)
Dihedral angles/deg. Dihedral angles/deg. 2
Dihedral angles/deg. Dihedral angles/deg. GS(2Br)
42.9 C(1)–E–Pd–C(11) 1
41.3 C(1)–E–Pd–C(11) GS(1Br)
40.6 C(1)–E–Pd–C(11) 2
41.0 C(1)–E–Pd–C(11) GS(2Br)
49.3 N(1)–C(7)–C(1)–C(6) 1
52.7 N(1)–C(7)–C(1)–C(6) GS(1Br)
57.2 N(1)–C(7)–C(1)–C(6) 2
56.3 N(1)–C(7)–C(1)–C(6) GS(2Br)
95.4 N(2)–C(11)–C(21)–N(4) 1
96.8 N(2)–C(11)–C(21)–N(4) GS(1Br)
101.3 N(2)–C(11)–C(21)–N(4) 2
91.8 N(2)–C(11)–C(21)–N(4) GS(2Br)
Data Row Categories Column Categories
2.428 Pd–X X = Cl , GS(1Cl)
2.449 Pd–X X = Cl , TS(1Cl)
2.445 Pd–X X = Cl , Int(1Cl)
2.558 Pd–X X = Br , GS(1Br)
2.595 Pd–X X = Br , TS(1Br)
2.581 Pd–X X = Br , Int(1Br)
2.742 Pd–X X = I , GS(1I)
2.783 Pd–X X = I , TS(1I)
2.774 Pd–X X = I , Int(1I)
2.015 Pd–C(6) X = Cl , GS(1Cl)
2.048 Pd–C(6) X = Cl , TS(1Cl)
2.055 Pd–C(6) X = Cl , Int(1Cl)
2.018 Pd–C(6) X = Br , GS(1Br)
2.049 Pd–C(6) X = Br , TS(1Br)
2.060 Pd–C(6) X = Br , Int(1Br)
2.020 Pd–C(6) X = I , GS(1I)
2.056 Pd–C(6) X = I , TS(1I)
2.065 Pd–C(6) X = I , Int(1I)
2.034 Pd–C(11) X = Cl , GS(1Cl)
2.016 Pd–C(11) X = Cl , TS(1Cl)
2.042 Pd–C(11) X = Cl , Int(1Cl)
2.035 Pd–C(11) X = Br , GS(1Br)
2.012 Pd–C(11) X = Br , TS(1Br)
2.037 Pd–C(11) X = Br , Int(1Br)
2.034 Pd–C(11) X = I , GS(1I)
2.015 Pd–C(11) X = I , TS(1I)
2.034 Pd–C(11) X = I , Int(1I)
2.034 Pd–C(21) X = Cl , GS(1Cl)
2.067 Pd–C(21) X = Cl , TS(1Cl)
2.042 Pd–C(21) X = Cl , Int(1Cl)
2.035 Pd–C(21) X = Br , GS(1Br)
2.067 Pd–C(21) X = Br , TS(1Br)
2.040 Pd–C(21) X = Br , Int(1Br)
2.034 Pd–C(21) X = I , GS(1I)
2.055 Pd–C(21) X = I , TS(1I)
2.034 Pd–C(21) X = I , Int(1I)
180.0 C(6)–Pd–X X = Cl , GS(1Cl)
158.9 C(6)–Pd–X X = Cl , TS(1Cl)
159.4 C(6)–Pd–X X = Cl , Int(1Cl)
180.0 C(6)–Pd–X X = Br , GS(1Br)
154.9 C(6)–Pd–X X = Br , TS(1Br)
156.2 C(6)–Pd–X X = Br , Int(1Br)
180.0 C(6)–Pd–X X = I , GS(1I)
151.6 C(6)–Pd–X X = I , TS(1I)
151.6 C(6)–Pd–X X = I , Int(1I)
173.2 C(11)–Pd–C(21) X = Cl , GS(1Cl)
159.6 C(11)–Pd–C(21) X = Cl , TS(1Cl)
157.3 C(11)–Pd–C(21) X = Cl , Int(1Cl)
172.2 C(11)–Pd–C(21) X = Br , GS(1Br)
159.6 C(11)–Pd–C(21) X = Br , TS(1Br)
156.5 C(11)–Pd–C(21) X = Br , Int(1Br)
171.5 C(11)–Pd–C(21) X = I , GS(1I)
158.7 C(11)–Pd–C(21) X = I , TS(1I)
156.0 C(11)–Pd–C(21) X = I , Int(1I)
−52.2 C(6)–C(1)–C(7)–N(1) X = Cl , GS(1Cl)
−54.8 C(6)–C(1)–C(7)–N(1) X = Cl , TS(1Cl)
−49.6 C(6)–C(1)–C(7)–N(1) X = Cl , Int(1Cl)
−52.7 C(6)–C(1)–C(7)–N(1) X = Br , GS(1Br)
−54.9 C(6)–C(1)–C(7)–N(1) X = Br , TS(1Br)
−50.5 C(6)–C(1)–C(7)–N(1) X = Br , Int(1Br)
−52.9 C(6)–C(1)–C(7)–N(1) X = I , GS(1I)
−55.1 C(6)–C(1)–C(7)–N(1) X = I , TS(1I)
−49.2 C(6)–C(1)–C(7)–N(1) X = I , Int(1I)
−52.2 C(6)–C(5)–C(8)–N(3) X = Cl , GS(1Cl)
33.2 C(6)–C(5)–C(8)–N(3) X = Cl , TS(1Cl)
49.7 C(6)–C(5)–C(8)–N(3) X = Cl , Int(1Cl)
−52.7 C(6)–C(5)–C(8)–N(3) X = Br , GS(1Br)
27.6 C(6)–C(5)–C(8)–N(3) X = Br , TS(1Br)
49.1 C(6)–C(5)–C(8)–N(3) X = Br , Int(1Br)
−52.9 C(6)–C(5)–C(8)–N(3) X = I , GS(1I)
27.2 C(6)–C(5)–C(8)–N(3) X = I , TS(1I)
49.2 C(6)–C(5)–C(8)–N(3) X = I , Int(1I)
Data Row Categories Column Categories
2.294 Pd–X GS(2Cl)
2.300 Pd–X TS(2Cl)
2.308 Pd–X Int(2Cl)
2.422 Pd–X GS(2Br)
2.436 Pd–X TS(2Br)
2.437 Pd–X Int(2Br)
2.607 Pd–X GS(2I)
2.630 Pd–X TS(2I)
2.626 Pd–X Int(2I)
2.081 Pd–N(5) GS(2Cl)
2.159 Pd–N(5) TS(2Cl)
2.174 Pd–N(5) Int(2Cl)
2.093 Pd–N(5) GS(2Br)
2.167 Pd–N(5) TS(2Br)
2.193 Pd–N(5) Int(2Br)
2.104 Pd–N(5) GS(2I)
2.182 Pd–N(5) TS(2I)
2.226 Pd–N(5) Int(2I)
2.031 Pd–C(11) GS(2Cl)
2.029 Pd–C(11) TS(2Cl)
2.046 Pd–C(11) Int(2Cl)
2.034 Pd–C(11) GS(2Br)
2.021 Pd–C(11) TS(2Br)
2.046 Pd–C(11) Int(2Br)
2.037 Pd–C(11) GS(2I)
2.013 Pd–C(11) TS(2I)
2.035 Pd–C(11) Int(2I)
2.031 Pd–C(21) GS(2Cl)
2.064 Pd–C(21) TS(2Cl)
2.046 Pd–C(21) Int(2Cl)
2.034 Pd–C(21) GS(2Br)
2.068 Pd–C(21) TS(2Br)
2.037 Pd–C(21) Int(2Br)
2.037 Pd–C(21) GS(2I)
2.067 Pd–C(21) TS(2I)
2.035 Pd–C(21) Int(2I)
180.0 N(5)–Pd-X GS(2Cl)
162.3 N(5)–Pd-X TS(2Cl)
158.6 N(5)–Pd-X Int(2Cl)
180.0 N(5)–Pd-X GS(2Br)
158.8 N(5)–Pd-X TS(2Br)
155.1 N(5)–Pd-X Int(2Br)
180.0 N(5)–Pd-X GS(2I)
153.5 N(5)–Pd-X TS(2I)
147.9 N(5)–Pd-X Int(2I)
175.8 C(11)–Pd–C(21) GS(2Cl)
163.6 C(11)–Pd–C(21) TS(2Cl)
161.0 C(11)–Pd–C(21) Int(2Cl)
174.9 C(11)–Pd–C(21) GS(2Br)
163.8 C(11)–Pd–C(21) TS(2Br)
161.1 C(11)–Pd–C(21) Int(2Br)
173.8 C(11)–Pd–C(21) GS(2I)
164.1 C(11)–Pd–C(21) TS(2I)
160.8 C(11)–Pd–C(21) Int(2I)
−55.9 N(5)–C(1)–C(7)–N(1) GS(2Cl)
−66.5 N(5)–C(1)–C(7)–N(1) TS(2Cl)
−61.3 N(5)–C(1)–C(7)–N(1) Int(2Cl)
−56.4 N(5)–C(1)–C(7)–N(1) GS(2Br)
−67.2 N(5)–C(1)–C(7)–N(1) TS(2Br)
−61.2 N(5)–C(1)–C(7)–N(1) Int(2Br)
−56.9 N(5)–C(1)–C(7)–N(1) GS(2I)
−66.4 N(5)–C(1)–C(7)–N(1) TS(2I)
−60.9 N(5)–C(1)–C(7)–N(1) Int(2I)
−55.9 N(5)–C(5)–C(8)–N(3) GS(2Cl)
50.9 N(5)–C(5)–C(8)–N(3) TS(2Cl)
61.3 N(5)–C(5)–C(8)–N(3) Int(2Cl)
−56.4 N(5)–C(5)–C(8)–N(3) GS(2Br)
43.6 N(5)–C(5)–C(8)–N(3) TS(2Br)
61.7 N(5)–C(5)–C(8)–N(3) Int(2Br)
−56.9 N(5)–C(5)–C(8)–N(3) GS(2I)
33.2 N(5)–C(5)–C(8)–N(3) TS(2I)
60.9 N(5)–C(5)–C(8)–N(3) Int(2I)
Data Row Categories Column Categories
69.9 X = Cl [{CCC}PdX] , ΔE† , GP
69.5 X = Cl [{CCC}PdX] , ΔE† , PCM
68.0 X = Cl [{CCC}PdX] , ΔE , GP
68.9 X = Cl [{CCC}PdX] , ΔE , PCM
73.2 X = Cl [{CNC}PdX]+ , ΔE† , GP
75.5 X = Cl [{CNC}PdX]+ , ΔE† , PCM
74.9 X = Cl [{CNC}PdX]+ , ΔE , GP
71.8 X = Cl [{CNC}PdX]+ , ΔE , PCM
71.4 X = Br [{CCC}PdX] , ΔE† , GP
72.3 X = Br [{CCC}PdX] , ΔE† , PCM
68.2 X = Br [{CCC}PdX] , ΔE , GP
71.2 X = Br [{CCC}PdX] , ΔE , PCM
73.0 X = Br [{CNC}PdX]+ , ΔE† , GP
75.3 X = Br [{CNC}PdX]+ , ΔE† , PCM
72.3 X = Br [{CNC}PdX]+ , ΔE , GP
66.6 X = Br [{CNC}PdX]+ , ΔE , PCM
72.5 X = I [{CCC}PdX] , ΔE† , GP
72.4 X = I [{CCC}PdX] , ΔE† , PCM
69.0 X = I [{CCC}PdX] , ΔE , GP
66.5 X = I [{CCC}PdX] , ΔE , PCM
72.9 X = I [{CNC}PdX]+ , ΔE† , GP
79.3 X = I [{CNC}PdX]+ , ΔE† , PCM
69.7 X = I [{CNC}PdX]+ , ΔE , GP
67.2 X = I [{CNC}PdX]+ , ΔE , PCM
Data Row Categories Column Categories
2.390 Pd–X X = Cl , GS(2Cl2)
2.367 Pd–X X = Cl , TS(2Cl2)
2.370 Pd–X X = Cl , Int(2Cl2)
2.531 Pd–X X = Br , GS(2Br2)
2.503 Pd–X X = Br , TS(2Br2)
2.505 Pd–X X = Br , Int(2Br2)
2.730 Pd–X X = I , GS(2I2)
2.695 Pd–X X = I , TS(2I2)
2.695 Pd–X X = I , Int(2I2)
2.578 Pd–N(5) X = Cl , GS(2Cl2)
2.657 Pd–N(5) X = Cl , TS(2Cl2)
2.753 Pd–N(5) X = Cl , Int(2Cl2)
2.554 Pd–N(5) X = Br , GS(2Br2)
2.635 Pd–N(5) X = Br , TS(2Br2)
2.735 Pd–N(5) X = Br , Int(2Br2)
2.525 Pd–N(5) X = I , GS(2I2)
2.605 Pd–N(5) X = I , TS(2I2)
2.713 Pd–N(5) X = I , Int(2I2)
2.015 Pd–C(11) X = Cl , GS(2Cl2)
2.016 Pd–C(11) X = Cl , TS(2Cl2)
2.023 Pd–C(11) X = Cl , Int(2Cl2)
2.015 Pd–C(11) X = Br , GS(2Br2)
2.015 Pd–C(11) X = Br , TS(2Br2)
2.021 Pd–C(11) X = Br , Int(2Br2)
2.017 Pd–C(11) X = I , GS(2I2)
2.016 Pd–C(11) X = I , TS(2I2)
2.022 Pd–C(11) X = I , Int(2I2)
2.023 Pd–C(21) X = Cl , GS(2Cl2)
2.021 Pd–C(21) X = Cl , TS(2Cl2)
2.022 Pd–C(21) X = Cl , Int(2Cl2)
2.020 Pd–C(21) X = Br , GS(2Br2)
2.020 Pd–C(21) X = Br , TS(2Br2)
2.021 Pd–C(21) X = Br , Int(2Br2)
2.018 Pd–C(21) X = I , GS(2I2)
2.018 Pd–C(21) X = I , TS(2I2)
2.022 Pd–C(21) X = I , Int(2I2)
94.4 N(5)–Pd–X X = Cl , GS(2Cl2)
93.9 N(5)–Pd–X X = Cl , TS(2Cl2)
99.0 N(5)–Pd–X X = Cl , Int(2Cl2)
96.3 N(5)–Pd–X X = Br , GS(2Br2)
94.2 N(5)–Pd–X X = Br , TS(2Br2)
99.3 N(5)–Pd–X X = Br , Int(2Br2)
98.7 N(5)–Pd–X X = I , GS(2I2)
94.9 N(5)–Pd–X X = I , TS(2I2)
100.2 N(5)–Pd–X X = I , Int(2I2)
85.4 N(5)–Pd–C(11) X = Cl , GS(2Cl2)
90.7 N(5)–Pd–C(11) X = Cl , TS(2Cl2)
88.1 N(5)–Pd–C(11) X = Cl , Int(2Cl2)
85.3 N(5)–Pd–C(11) X = Br , GS(2Br2)
90.5 N(5)–Pd–C(11) X = Br , TS(2Br2)
88.3 N(5)–Pd–C(11) X = Br , Int(2Br2)
86.0 N(5)–Pd–C(11) X = I , GS(2I2)
90.5 N(5)–Pd–C(11) X = I , TS(2I2)
88.5 N(5)–Pd–C(11) X = I , Int(2I2)
168.6 C(11)–Pd–C(21) X = Cl , GS(2Cl2)
172.0 C(11)–Pd–C(21) X = Cl , TS(2Cl2)
175.4 C(11)–Pd–C(21) X = Cl , Int(2Cl2)
169.9 C(11)–Pd–C(21) X = Br , GS(2Br2)
172.3 C(11)–Pd–C(21) X = Br , TS(2Br2)
176.1 C(11)–Pd–C(21) X = Br , Int(2Br2)