Crystallography Open Database

Information card for entry 4336869

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Structure parameters

Common name	{[4-Br-3,5-(CF3)2Pz]Ag}3
Formula	C15 Ag3 Br3 F18 N6
Calculated formula	C15 Ag3 Br3 F18 N6
SMILES	[Ag]1n2[n]([Ag]n3[n]([Ag]n4[n]1c(c(Br)c4C(F)(F)F)C(F)(F)F)c(c(Br)c3C(F)(F)F)C(F)(F)F)c(c(Br)c2C(F)(F)F)C(F)(F)F
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	15.3955 ± 0.001 Å
b	14.0979 ± 0.0009 Å
c	23.9071 ± 0.0016 Å
α	90°
β	90°
γ	90°
Cell volume	5188.9 ± 0.6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0382
Residual factor for significantly intense reflections	0.0313
Weighted residual factors for significantly intense reflections	0.0746
Weighted residual factors for all reflections included in the refinement	0.0802
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
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.	4336869.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.	4336869.cif
102921	2014-02-24	cif/ Adding structures of 4336869 via cif-deposit CGI script.	4336869.cif