Crystallography Open Database

Information card for entry 1547478

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Structure parameters

Formula	C9 H18 Fe2 N5 O3 S2
Calculated formula	C9 H18 Fe2 N5 O3 S2
SMILES	[Fe]123([S]4[Fe]([S]1CC[N]13CCC[N]2(CC1)CC4)(N=O)N=O)N=O
Title of publication	Redox active iron nitrosyl units in proton reduction electrocatalysis
Authors of publication	Hsieh, Chung-Hung; Ding, Shengda; Erdem, Ozlen F.; Crouthers, Danielle J.; Liu, Tianbiao; McCrory, Charles C. L.; Lubitz, Wolfgang; Popescu, Codrina V.; Reibenspies, Joseph H.; Hall, Michael B.; Darenbourg, Marcetta Y.
Journal of publication	Nature Communications
Year of publication	2014
Journal volume	5
Pages of publication	3684
a	14.24 ± 0.007 Å
b	14.263 ± 0.007 Å
c	14.821 ± 0.007 Å
α	90°
β	90°
γ	90°
Cell volume	3010 ± 3 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 K
Number of distinct elements	6
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0405
Residual factor for significantly intense reflections	0.0295
Weighted residual factors for significantly intense reflections	0.0671
Weighted residual factors for all reflections included in the refinement	0.0729
Goodness-of-fit parameter for all reflections included in the refinement	1.026
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
301779 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure.	1547478.cif
201508	2017-09-29	cif/ Adding structures of 1547478 via cif-deposit CGI script.	1547478.cif