Crystallography Open Database

Information card for entry 4105090

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Structure parameters

Formula	C74 H68 F8 Fe N8
Calculated formula	C74 H68 F8 Fe N8
Title of publication	Carbon Monoxide and Nitrogen Monoxide Ligand Dynamics in Synthetic Heme and Heme-Copper Complex Systems
Authors of publication	Heather R. Lucas; Gerald J. Meyer; Kenneth D. Karlin
Journal of publication	Journal of the American Chemical Society
Year of publication	2009
Journal volume	131
Pages of publication	13924 - 13925
a	30.938 ± 0.003 Å
b	12.09 ± 0.002 Å
c	20.027 ± 0.002 Å
α	90°
β	110.221 ± 0.01°
γ	90°
Cell volume	7029.2 ± 1.6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0806
Residual factor for significantly intense reflections	0.0546
Weighted residual factors for significantly intense reflections	0.1399
Weighted residual factors for all reflections included in the refinement	0.1548
Goodness-of-fit parameter for all reflections included in the refinement	0.961
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
301832 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/10/ Each referenced PubChem compound corresponds to the full crystal structure.	4105090.cif
178796	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 4/10/50.	4105090.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4105090.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4105090.cif
30282	2011-11-11	../uploads/cif-deposit/cod/cif Adding structures of 4105090 via cif-deposit CGI script.	4105090.cif