Crystallography Open Database

Information card for entry 4331692

Preview

Coordinates	4331692.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C54 H41 B Cu F4 N3 O P2
Calculated formula	C54 H41 B Cu F4 N3 O P2
SMILES	[Cu]12([P](c3c(Oc4c([P]1(c1ccccc1)c1ccccc1)cccc4)cccc3)(c1ccccc1)c1ccccc1)[n]1c(n(c3c1cccc3)c1ccccc1)c1[n]2cccc1.[B](F)(F)(F)[F-]
Title of publication	Phosphorescent Cu(I) Complexes of 2-(2‘-pyridylbenzimidazolyl)benzene: Impact of Phosphine Ancillary Ligands on Electronic and Photophysical Properties of the Cu(I) Complexes
Authors of publication	McCormick, Theresa; Jia, Wen-Li; Wang, Suning
Journal of publication	Inorganic Chemistry
Year of publication	2006
Journal volume	45
Journal issue	1
Pages of publication	147 - 155
a	9.2812 ± 0.0016 Å
b	20.546 ± 0.003 Å
c	23.425 ± 0.004 Å
α	90°
β	90.608 ± 0.003°
γ	90°
Cell volume	4466.7 ± 1.3 Å³
Cell temperature	453 ± 2 K
Ambient diffraction temperature	453 ± 2 K
Number of distinct elements	8
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.0394
Residual factor for significantly intense reflections	0.0356
Weighted residual factors for significantly intense reflections	0.077
Weighted residual factors for all reflections included in the refinement	0.078
Goodness-of-fit parameter for all reflections included in the refinement	1.105
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
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4331692.cif
174394	2016-01-12	cif/4 Fixing some Z values and formulae	4331692.cif
97808	2014-01-29	cif/ Adding structures of 4331692 via cif-deposit CGI script.	4331692.cif