Crystallography Open Database

Information card for entry 4332957

Preview

Coordinates	4332957.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C106 H192 Cu4 N4 O12
Calculated formula	C104 H186 Cu4 N4 O11
SMILES	[Cu]1234[O](c5c(C=[N]2CCCCCCCCCCCCCCCCCC)cc(cc5C=[N]2CCCCCCCCCCCCCCCCCC)C(C)(C)C)[Cu]256[O]21[Cu]1([O](c7c(C=[N]1CCCCCCCCCCCCCCCCCC)cc(cc7C=[N]1CCCCCCCCCCCCCCCCCC)C(C)(C)C)[Cu]12([O]=C(O4)C)OC(=[O]3)C)([O]=C(O5)C)OC(=[O]6)C
Title of publication	Thermotropic Mesomorphism of Soft Materials Bearing Carboxylate-Supported μ4-Oxo Tetracupric Clusters
Authors of publication	Shakya, Rajendra; Keyes, Paul H.; Heeg, Mary Jane; Moussawel, Azzam; Heiney, Paul A.; Verani, Claudio N.
Journal of publication	Inorganic Chemistry
Year of publication	2006
Journal volume	45
Journal issue	19
Pages of publication	7587 - 7589
a	13.7016 ± 0.0005 Å
b	16.5293 ± 0.0005 Å
c	24.8523 ± 0.001 Å
α	89.805 ± 0.002°
β	86.047 ± 0.002°
γ	84.39 ± 0.002°
Cell volume	5588.2 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1017
Residual factor for significantly intense reflections	0.0531
Weighted residual factors for significantly intense reflections	0.1319
Weighted residual factors for all reflections included in the refinement	0.1465
Goodness-of-fit parameter for all reflections included in the refinement	0.986
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179432 (current)	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 4/33/29.	4332957.cif
98667	2014-01-30	cif/ Adding structures of 4332957 via cif-deposit CGI script.	4332957.cif