Crystallography Open Database

Information card for entry 1546581

Preview

Coordinates	1546581.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H16 N10 Ni S4
Calculated formula	C28 H16 N10 Ni S4
SMILES	[Ni]1234(N(=Nc5sc6c([n]15)cccc6)=Nc1sc5c([n]21)cccc5)[n]1c2ccccc2sc1N=N4=Nc1sc2c([n]31)cccc2
Title of publication	A coordinatively saturated nickel complex supported by triazenido ligands: a new electrocatalyst for hydrogen generation via ligand-centered proton-transfer
Authors of publication	Xue, Dan; Luo, Su-Ping; Zhan, Shu-Zhong
Journal of publication	New Journal of Chemistry
Year of publication	2017
Journal volume	41
Journal issue	16
Pages of publication	8503 - 8508
a	10.256 ± 0.008 Å
b	10.256 ± 0.008 Å
c	13.16 ± 0.01 Å
α	90°
β	90°
γ	90°
Cell volume	1384.2 ± 1.9 Å³
Cell temperature	113 ± 2 K
Ambient diffraction temperature	113 ± 2 K
Number of distinct elements	5
Space group number	82
Hermann-Mauguin space group symbol	I -4
Hall space group symbol	I -4
Residual factor for all reflections	0.0713
Residual factor for significantly intense reflections	0.0678
Weighted residual factors for significantly intense reflections	0.1619
Weighted residual factors for all reflections included in the refinement	0.1654
Goodness-of-fit parameter for all reflections included in the refinement	1.031
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
282777 (current)	2023-04-20	cod/ (saulius@starta) Updating COD bibliographies for 271 COD entries identified by R.M.	1546581.cif
198881	2017-07-21	cif/ Adding structures of 1546581 via cif-deposit CGI script.	1546581.cif