Crystallography Open Database

Information card for entry 4108812

Preview

Coordinates	4108812.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C8 H24 Fe4 N6 O4 S4
Calculated formula	C8 H24 Fe4 N6 O4 S4
SMILES	C[N+](C)(C)C.N(=O)[Fe]12345[S]6[Fe]7894(N=O)[S]4[Fe]%1038(N=O)([S]17)[S]2[Fe]5694%10N=O.C[N+](C)(C)C
Title of publication	Transformation of Dinitrosyl Iron Complexes [(NO)2Fe(SR)2]- (R = Et, Ph) into [4Fe-4S] Clusters [Fe4S4(SPh)4]2-: Relevance to the Repair of the Nitric Oxide-Modified Ferredoxin [4Fe-4S] Clusters
Authors of publication	Chih-Chin Tsou; Zong-Sian Lin; Tsai-Te Lu; Wen-Feng Liaw
Journal of publication	Journal of the American Chemical Society
Year of publication	2008
Journal volume	130
Pages of publication	17154 - 17160
a	10.8158 ± 0.0006 Å
b	12.6567 ± 0.0007 Å
c	16.287 ± 0.0011 Å
α	90°
β	90°
γ	90°
Cell volume	2229.6 ± 0.2 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	6
Space group number	60
Hermann-Mauguin space group symbol	P b n a
Hall space group symbol	-P 2ac 2b
Residual factor for all reflections	0.1016
Residual factor for significantly intense reflections	0.0538
Weighted residual factors for significantly intense reflections	0.1218
Weighted residual factors for all reflections included in the refinement	0.1605
Goodness-of-fit parameter for all reflections included in the refinement	1.094
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
178834 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/88.	4108812.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4108812.cif
57238	2012-05-18	cif/ Adding structures of 4108812 via cif-deposit CGI script.	4108812.cif