Crystallography Open Database

Information card for entry 2108588

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Structure parameters

Formula	C24 H14 Cu N6 O12
Calculated formula	C24 H14 Cu N6 O12
Title of publication	Intermolecular interaction energies and magnetic properties of spin-isolated multinuclear Cu^II^ complexes
Authors of publication	Torres, Juan F.; Bello-Vieda, Nestor J.; Macías, Mario A.; Rabelo, Renato; Lloret, Francisco; Muñoz-Castro, Alvaro; Hurtado, John J.
Journal of publication	Acta Crystallographica Section B
Year of publication	2020
Journal volume	76
Journal issue	2
a	11.2998 ± 0.0018 Å
b	25.77 ± 0.003 Å
c	9.3086 ± 0.0012 Å
α	90°
β	111.894 ± 0.016°
γ	90°
Cell volume	2515.1 ± 0.7 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	5
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	0.0623
Residual factor for significantly intense reflections	0.0485
Weighted residual factors for significantly intense reflections	0.1187
Weighted residual factors for all reflections included in the refinement	0.1331
Goodness-of-fit parameter for all reflections included in the refinement	1.041
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
249321 (current)	2020-03-12	cif/ hkl/ Adding structures of 2108588, 2108589 via cif-deposit CGI script.	2108588.cif 2108588.hkl