Crystallography Open Database

Information card for entry 4335940

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Structure parameters

Formula	C44 H46 Cl2 Cu2 N8 O14
Calculated formula	C44 H46 Cl2 Cu2 N8 O14
Title of publication	Tuning Spin-Spin Coupling in Quinonoid-Bridged Dicopper(II) Complexes through Rational Bridge Variation
Authors of publication	David Schweinfurth; Marat M. Khusniyarov; Denis Bubrin; Stephan Hohloch; Cheng-Yong Su; Biprajit Sarkar
Journal of publication	Inorganic Chemistry
Year of publication	2013
Journal volume	52
Pages of publication	10332 - 10339
a	9.403 ± 0.002 Å
b	14.796 ± 0.003 Å
c	17.155 ± 0.004 Å
α	90°
β	90.109 ± 0.011°
γ	90°
Cell volume	2386.7 ± 0.9 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0436
Residual factor for significantly intense reflections	0.0335
Weighted residual factors for significantly intense reflections	0.0915
Weighted residual factors for all reflections included in the refinement	0.0942
Goodness-of-fit parameter for all reflections included in the refinement	0.981
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
301839 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/33/ Each referenced PubChem compound corresponds to the full crystal structure.	4335940.cif
179462	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/59.	4335940.cif
101908	2014-02-19	cif/ Adding structures of 4335940 via cif-deposit CGI script.	4335940.cif