Crystallography Open Database

Information card for entry 4120451

4120450 << 4120451 >> 4120452

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Structure parameters

Formula	C96 H168 Cl4 Cu12
Calculated formula	C96 H168 Cl4 Cu12
Title of publication	Isolable and well-defined butadienyl organocopper(i) aggregates: facile synthesis, structural characterization, and reaction chemistry.
Authors of publication	Geng, Weizhi; Wei, Junnian; Zhang, Wen-Xiong; Xi, Zhenfeng
Journal of publication	Journal of the American Chemical Society
Year of publication	2014
Journal volume	136
Journal issue	2
Pages of publication	610 - 613
a	12.371 ± 0.003 Å
b	17.06 ± 0.003 Å
c	28.421 ± 0.006 Å
α	95.05 ± 0.03°
β	99.79 ± 0.03°
γ	98.53 ± 0.03°
Cell volume	5806 ± 2 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	180 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0884
Residual factor for significantly intense reflections	0.0543
Weighted residual factors for significantly intense reflections	0.1338
Weighted residual factors for all reflections included in the refinement	0.1507
Goodness-of-fit parameter for all reflections included in the refinement	0.991
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
301834 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure.	4120451.cif
178981	2016-03-22	cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/04.	4120451.cif
106488	2014-03-15	cif/ Adding structures of 4120448, 4120449, 4120450, 4120451, 4120452 via cif-deposit CGI script.	4120451.cif