Crystallography Open Database

Information card for entry 4334119

Preview

Coordinates	4334119.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C46 H40 B Cu F4 N4
Calculated formula	C46 H40 B Cu F4 N4
SMILES	[Cu]12([n]3c(cccc3c3[n]1c(ccc3)c1c(C)cc(C)cc1C)c1c(cc(cc1C)C)C)[n]1c3ccccc3ccc1c1[n]2c2ccccc2cc1.[B](F)(F)(F)[F-]
Title of publication	Heteroleptic Cu(I) Bis-diimine Complexes of 6,6'-Dimesityl-2,2'-bipyridine: A Structural, Theoretical and Spectroscopic Study
Authors of publication	Michael G. Fraser; Holly van der Salm; Scott A. Cameron; Allan G. Blackman; Keith C. Gordon
Journal of publication	Inorganic Chemistry
Year of publication	2013
Journal volume	52
Pages of publication	2980 - 2992
a	14.3103 ± 0.0009 Å
b	15.7458 ± 0.0012 Å
c	16.8983 ± 0.0011 Å
α	90°
β	90°
γ	90°
Cell volume	3807.6 ± 0.5 Å³
Cell temperature	89 ± 2 K
Ambient diffraction temperature	89 ± 2 K
Number of distinct elements	6
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0758
Residual factor for significantly intense reflections	0.0553
Weighted residual factors for significantly intense reflections	0.1324
Weighted residual factors for all reflections included in the refinement	0.1471
Goodness-of-fit parameter for all reflections included in the refinement	1.043
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
179444 (current)	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 4/33/41.	4334119.cif
99933	2014-02-04	cif/ Adding structures of 4334119 via cif-deposit CGI script.	4334119.cif