Crystallography Open Database

Information card for entry 4336871

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Structure parameters

Common name	{[4-Br-3,5-(CF3)2Pz]Cu}3
Formula	C15 Br3 Cu3 F18 N6
Calculated formula	C15 Br3 Cu3 F18 N6
Title of publication	Trinuclear Copper(I) and Silver(I) Adducts of 4-Chloro-3,5-bis(trifluoromethyl)pyrazolate and 4-Bromo-3,5-bis(trifluoromethyl)pyrazolate
Authors of publication	Champika V. Hettiarachchi; Manal A. Rawashdeh-Omary; Daniel Korir; Jehan Kohistani; Muhammed Yousufuddin; H. V. Rasika Dias
Journal of publication	Inorganic Chemistry
Year of publication	2013
Journal volume	52
Pages of publication	13576 - 13583
a	14.054 ± 0.004 Å
b	23.633 ± 0.007 Å
c	16.525 ± 0.005 Å
α	90°
β	102.557 ± 0.004°
γ	90°
Cell volume	5357 ± 3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296.15 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1104
Residual factor for significantly intense reflections	0.0425
Weighted residual factors for significantly intense reflections	0.0942
Weighted residual factors for all reflections included in the refinement	0.1198
Goodness-of-fit parameter for all reflections included in the refinement	0.989
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
301839 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/33/ Each referenced PubChem compound corresponds to the full crystal structure.	4336871.cif
179471	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 4/33/68.	4336871.cif
102923	2014-02-24	cif/ Adding structures of 4336871 via cif-deposit CGI script.	4336871.cif