Crystallography Open Database

Information card for entry 1547670

Preview

Coordinates	1547670.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H40 B F4 Fe N6 Ni2 O2 S4
Calculated formula	C20 H40 B F4 Fe N6 Ni2 O2 S4
SMILES	[Ni]123[S]([Fe]([S]4[Ni]56SCC[N]76CCC[N]5(CC4)CCC7)(N=O)N=O)CC[N]42CCC[N]3(CCC4)CCS1.[B](F)(F)(F)[F-]
Title of publication	A Matrix of Heterobimetallic Complexes for Interrogation of Hydrogen Evolution Reaction Electrocatalysts
Authors of publication	Ghosh, Pokhraj; Ding, Shengda; Chupik, Rachel B.; Quiroz, Manuel; Hsieh, Chung-Hung; Bhuvanesh, Nattamai; Hall, Michael B.; Darensbourg, Marcetta Y.
Journal of publication	Chem. Sci.
Year of publication	2017
a	8.5324 ± 0.0011 Å
b	13.8268 ± 0.0018 Å
c	13.8581 ± 0.0018 Å
α	88.197 ± 0.002°
β	72.322 ± 0.002°
γ	80.263 ± 0.002°
Cell volume	1534.9 ± 0.3 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	9
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0451
Residual factor for significantly intense reflections	0.0359
Weighted residual factors for significantly intense reflections	0.0981
Weighted residual factors for all reflections included in the refinement	0.105
Goodness-of-fit parameter for all reflections included in the refinement	1.038
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
201960 (current)	2017-10-13	cif/ Adding structures of 1547669, 1547670, 1547671 via cif-deposit CGI script.	1547670.cif