Crystallography Open Database

Information card for entry 4338153

Preview

Coordinates	4338153.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C50.3 H69.7 Cu3 N6 O0.35 S
Calculated formula	C50.3 H69.7 Cu3 N6 O0.35 S
Title of publication	Modeling biological copper clusters: synthesis of a tricopper complex, and its chloride- and sulfide-bridged congeners.
Authors of publication	Di Francesco, Gianna N.; Gaillard, Aleth; Ghiviriga, Ion; Abboud, Khalil A.; Murray, Leslie J.
Journal of publication	Inorganic chemistry
Year of publication	2014
Journal volume	53
Journal issue	9
Pages of publication	4647 - 4654
a	20.5936 ± 0.0013 Å
b	11.5366 ± 0.0007 Å
c	21.81 ± 0.002 Å
α	90°
β	111.952 ± 0.001°
γ	90°
Cell volume	4805.9 ± 0.6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.0465
Residual factor for significantly intense reflections	0.0382
Weighted residual factors for significantly intense reflections	0.095
Weighted residual factors for all reflections included in the refinement	0.0977
Goodness-of-fit parameter for all reflections included in the refinement	1.008
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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