Crystallography Open Database

Information card for entry 1564744

Preview

Coordinates	1564744.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H29 N3 Ni P2 S2
Calculated formula	C36 H29 N3 Ni P2 S2
SMILES	[Ni]12(SC(=C(S1)C#N)C#N)[P](N([C@@H](C)c1ccccc1)[P]2(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1
Title of publication	Neutral heteroleptic nickel complexes incorporating maleonitriledithiolate and bis(diphenylphosphanyl)amine as robust molecular electrocatalysts for hydrogen evolution
Authors of publication	Mou, Wen-Yu; Li, Tao; Xie, Bin; Zhang, Dong-Liang; Lai, Chuan; Deng, Cheng-Long; Cao, Jia-Xi; Bai, Xiao-Xue; Liu, Xiao-Qiang
Journal of publication	Inorganica Chimica Acta
Year of publication	2020
Journal volume	507
Pages of publication	119587
a	11.8811 ± 0.0005 Å
b	12.9777 ± 0.0003 Å
c	21.7852 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	3359.05 ± 0.19 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0543
Residual factor for significantly intense reflections	0.0489
Weighted residual factors for significantly intense reflections	0.1261
Weighted residual factors for all reflections included in the refinement	0.1338
Goodness-of-fit parameter for all reflections included in the refinement	1.035
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
269364 (current)	2021-09-29	cif/ Adding structures of 1564742, 1564743, 1564744, 1564745, 1564746 via cif-deposit CGI script.	1564744.cif