Crystallography Open Database

Information card for entry 4341473

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Structure parameters

Formula	C72 H63 Cu3 N3 P6 S
Calculated formula	C72 H63 Cu3 N3 P6 S
Title of publication	Assembly, Structure, and Reactivity of Cu4S and Cu3S Models for the Nitrous Oxide Reductase Active Site, CuZ*.
Authors of publication	Johnson, Brittany J.; Lindeman, Sergey V.; Mankad, Neal P.
Journal of publication	Inorganic chemistry
Year of publication	2014
Journal volume	53
Journal issue	19
Pages of publication	10611 - 10619
a	22.6945 ± 0.0007 Å
b	22.6945 ± 0.0007 Å
c	9.9881 ± 0.0005 Å
α	90°
β	90°
γ	120°
Cell volume	4455.1 ± 0.3 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	6
Space group number	147
Hermann-Mauguin space group symbol	P -3
Hall space group symbol	-P 3
Residual factor for all reflections	0.0876
Residual factor for significantly intense reflections	0.0773
Weighted residual factors for significantly intense reflections	0.2178
Weighted residual factors for all reflections included in the refinement	0.2253
Goodness-of-fit parameter for all reflections included in the refinement	1.055
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
301840 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/34/ Each referenced PubChem compound corresponds to the full crystal structure.	4341473.cif
179517	2016-03-23	cif/4/34/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/34/14.	4341473.cif
126685	2014-11-10	cif/ Adding structures of 4341472, 4341473, 4341474, 4341475, 4341476, 4341477 via cif-deposit CGI script.	4341473.cif