Crystallography Open Database

Information card for entry 1564742

Preview

Coordinates	1564742.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H29 N3 Ni O P2 S2
Calculated formula	C32 H29 N3 Ni O P2 S2
SMILES	[Ni]12(SC(=C(S1)C#N)C#N)[P](N(CCCOC)[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	10.1362 ± 0.0008 Å
b	14.394 ± 0.0012 Å
c	21.3439 ± 0.0016 Å
α	90°
β	101.155 ± 0.001°
γ	90°
Cell volume	3055.3 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0371
Residual factor for significantly intense reflections	0.0281
Weighted residual factors for significantly intense reflections	0.0729
Weighted residual factors for all reflections included in the refinement	0.0766
Goodness-of-fit parameter for all reflections included in the refinement	1.076
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
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.	1564742.cif