Crystallography Open Database

Information card for entry 4307085

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Structure parameters

Common name	05183s
Formula	C70 H78 Cu2 F12 N4 S2
Calculated formula	C70 H78 Cu2 F12 N4 S2
Title of publication	Ligand Structural Effects on Cu2S2 Bonding and Reactivity in Side-On Disulfido-Bridged Dicopper Complexes
Authors of publication	Eric C. Brown; Itsik Bar-Nahum; John T. York; Nermeen W. Aboelella; William B. Tolman
Journal of publication	Inorganic Chemistry
Year of publication	2007
Journal volume	46
Pages of publication	486 - 496
a	12.317 ± 0.005 Å
b	13.019 ± 0.005 Å
c	13.915 ± 0.005 Å
α	81.263 ± 0.005°
β	81.293 ± 0.005°
γ	78.555 ± 0.005°
Cell volume	2144.6 ± 1.4 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0443
Residual factor for significantly intense reflections	0.038
Weighted residual factors for significantly intense reflections	0.1007
Weighted residual factors for all reflections included in the refinement	0.1039
Goodness-of-fit parameter for all reflections included in the refinement	1.059
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
301836 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/30/ Each referenced PubChem compound corresponds to the full crystal structure.	4307085.cif
179108	2016-03-23	cif/4/30/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/30/70.	4307085.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4307085.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4307085.cif
1194	2010-06-06	cif/4/ Adding data from Inorg-Chem-2007_01-13/ processing directory.	4307085.cif