Crystallography Open Database

Information card for entry 4117879

Preview

Coordinates	4117879.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	car01
Chemical name	car01
Formula	C63 H96 Fe2 N10 S2
Calculated formula	C63 H96 Fe2 N10 S2
Title of publication	Protonation and Concerted Proton-Electron Transfer Reactivity of a Bis-Benzimidazolate Ligated [2Fe-2S] Model for Rieske Clusters
Authors of publication	Caroline T. Saouma; Werner Kaminsky; James M. Mayer
Journal of publication	Journal of the American Chemical Society
Year of publication	2012
Journal volume	134
Pages of publication	7293 - 7296
a	10.3343 ± 0.0005 Å
b	19.1546 ± 0.0009 Å
c	16.1851 ± 0.0008 Å
α	90°
β	107.652 ± 0.003°
γ	90°
Cell volume	3053 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
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	0.0912
Residual factor for significantly intense reflections	0.0541
Weighted residual factors for significantly intense reflections	0.1307
Weighted residual factors for all reflections included in the refinement	0.1558
Goodness-of-fit parameter for all reflections included in the refinement	1.063
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
178949 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/78.	4117879.cif
75005	2013-03-05	cif/ Adding structures of 4117879 via cif-deposit CGI script.	4117879.cif