Crystallography Open Database

Information card for entry 4317725

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Coordinates	4317725.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C79 H63 Fe N7 O P4
Calculated formula	C79 H63 Fe N7 O P4
Title of publication	Preparative and Structural Studies on the Carbonyl Cyanides of Iron, Manganese, and Ruthenium: Fundamentals Relevant to the Hydrogenases
Authors of publication	Stephen M. Contakes; Sodio C. N. Hsu; Thomas B. Rauchfuss; Scott R. Wilson
Journal of publication	Inorganic Chemistry
Year of publication	2002
Journal volume	41
Pages of publication	1670 - 1678
a	10.853 ± 0.013 Å
b	25.38 ± 0.03 Å
c	15.45 ± 0.02 Å
α	90°
β	110.42 ± 0.02°
γ	90°
Cell volume	3988 ± 8 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	6
Space group number	11
Hermann-Mauguin space group symbol	P 1 21/m 1
Hall space group symbol	-P 2yb
Residual factor for all reflections	0.0922
Residual factor for significantly intense reflections	0.0511
Weighted residual factors for significantly intense reflections	0.1475
Weighted residual factors for all reflections included in the refinement	0.1766
Goodness-of-fit parameter for all reflections included in the refinement	0.653
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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