Crystallography Open Database

Information card for entry 4111694

Preview

Coordinates	4111694.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	[3,5-(CF3)2Pz]3
Formula	C15 H3 Cu3 F18 N6
Calculated formula	C15 H3 Cu3 F18 N6
SMILES	[Cu]1n2[n]([Cu]n3[n]([Cu]n4[n]1c(cc4C(F)(F)F)C(F)(F)F)c(cc3C(F)(F)F)C(F)(F)F)c(cc2C(F)(F)F)C(F)(F)F
Title of publication	Brightly Phosphorescent Trinuclear Copper(I) Complexes of Pyrazolates: Substituent Effects on the Supramolecular Structure and Photophysics
Authors of publication	H. V. Rasika Dias; Himashinie V. K. Diyabalanage; Maha G. Eldabaja; Oussama Elbjeirami; Manal A. Rawashdeh-Omary; Mohammad A. Omary
Journal of publication	Journal of the American Chemical Society
Year of publication	2005
Journal volume	127
Pages of publication	7489 - 7501
a	9.1553 ± 0.0004 Å
b	11.3906 ± 0.0005 Å
c	12.2324 ± 0.0005 Å
α	66.407 ± 0.001°
β	74.453 ± 0.001°
γ	78.547 ± 0.001°
Cell volume	1120.21 ± 0.08 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0383
Residual factor for significantly intense reflections	0.0356
Weighted residual factors for significantly intense reflections	0.0939
Weighted residual factors for all reflections included in the refinement	0.0968
Goodness-of-fit parameter for all reflections included in the refinement	1.048
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
178887 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/16.	4111694.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4111694.cif
63298	2012-07-26	cif/ Adding structures of 4111694 via cif-deposit CGI script.	4111694.cif