Crystallography Open Database

Information card for entry 4111693

Preview

Coordinates	4111693.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	[3-(CF3),5-(Ph)PzCu]3
Formula	C30 H18 Cu3 F9 N6
Calculated formula	C30 H18 Cu3 F9 N6
SMILES	[Cu]1n2[n]([Cu]n3[n]([Cu]n4[n]1c(cc4c1ccccc1)C(F)(F)F)c(cc3C(F)(F)F)c1ccccc1)c(cc2c1ccccc1)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	11.7498 ± 0.0004 Å
b	19.5123 ± 0.0007 Å
c	13.1595 ± 0.0005 Å
α	90°
β	90.688 ± 0.001°
γ	90°
Cell volume	3016.8 ± 0.19 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0348
Residual factor for significantly intense reflections	0.031
Weighted residual factors for significantly intense reflections	0.0789
Weighted residual factors for all reflections included in the refinement	0.0809
Goodness-of-fit parameter for all reflections included in the refinement	1.106
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.	4111693.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4111693.cif
63297	2012-07-26	cif/ Adding structures of 4111693 via cif-deposit CGI script.	4111693.cif