Crystallography Open Database

Information card for entry 7228577

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Structure parameters

Formula	C32 H24 Cu N4 O12
Calculated formula	C32 H24 Cu N4 O12
SMILES	c1cccc2C3(c4cccc[n]4[Cu]45([n]12)([OH]3)[n]1ccccc1C(c1cccc[n]41)([OH]5)O)O.[O-]C(=O)c1c(cc(c(c1)C(=O)O)C(=O)[O-])C(=O)O
Title of publication	Cu(II) frameworks from a “mixed-ligand” approach
Authors of publication	Fidelli, Athena M.; Kessler, Vadim G.; Escuer, Albert; Papaefstathiou, Giannis S.
Journal of publication	CrystEngComm
Year of publication	2017
a	7.9068 ± 0.0007 Å
b	9.2354 ± 0.0009 Å
c	11.096 ± 0.001 Å
α	104.38 ± 0.001°
β	106.168 ± 0.001°
γ	101.919 ± 0.001°
Cell volume	719.97 ± 0.12 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.0486
Residual factor for significantly intense reflections	0.0397
Weighted residual factors for significantly intense reflections	0.1024
Weighted residual factors for all reflections included in the refinement	0.1075
Goodness-of-fit parameter for all reflections included in the refinement	1.047
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
301865 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure.	7228577.cif
198222	2017-06-29	cif/ Adding structures of 7228576, 7228577, 7228578, 7228579, 7228580, 7228581, 7228582, 7228583, 7228584 via cif-deposit CGI script.	7228577.cif