Crystallography Open Database

Information card for entry 7059816

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Structure parameters

Formula	C64 H55 Cl3 Cu3 N12 O16
Calculated formula	C64 H55 Cl3 Cu3 N12 O16
Title of publication	Anion-templated assembly of multinuclear copper(ii)–triazole complexes
Authors of publication	Gopalakrishnan, Mohan; Krittametaporn, Nuttaporn; Yoshinari, Nobuto; Konno, Takumi; Sangtrirutnugul, Preeyanuch
Journal of publication	New Journal of Chemistry
Year of publication	2020
Journal volume	44
Journal issue	32
Pages of publication	13764 - 13770
a	17.0815 ± 0.0005 Å
b	14.5577 ± 0.0004 Å
c	25.658 ± 0.0007 Å
α	90°
β	92.869 ± 0.007°
γ	90°
Cell volume	6372.3 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.061
Residual factor for significantly intense reflections	0.0442
Weighted residual factors for significantly intense reflections	0.1064
Weighted residual factors for all reflections included in the refinement	0.1147
Goodness-of-fit parameter for all reflections included in the refinement	1.022
Diffraction radiation wavelength	0.4128 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
301851 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 7/05/ Each referenced PubChem compound corresponds to the full crystal structure.	7059816.cif
257684	2020-10-06	cif/ Updating files of 7059816, 7059817 Original log message: Adding full bibliography for 7059816--7059817.cif.	7059816.cif
256132	2020-09-06	cif/ Updating files of 7059816, 7059817 Original log message: Adding full bibliography for 7059816--7059817.cif.	7059816.cif
254572	2020-07-25	cif/ Adding structures of 7059816, 7059817 via cif-deposit CGI script.	7059816.cif