Crystallography Open Database

Information card for entry 4334124

Preview

Structure parameters

Formula	C60 H48 B Cu F4 N4
Calculated formula	C60 H48 B Cu F4 N4
SMILES	[Cu]12([n]3c4c(ccc5c(c6c([n]1c45)cccc6)c1ccccc1)c(c1c3cccc1)c1ccccc1)[n]1c(cccc1c1c(C)cc(cc1C)C)c1[n]2c(ccc1)c1c(cc(cc1C)C)C.[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	9.0475 ± 0.0013 Å
b	17.263 ± 0.003 Å
c	30.962 ± 0.005 Å
α	90°
β	96.705 ± 0.007°
γ	90°
Cell volume	4802.8 ± 1.3 Å³
Cell temperature	89 ± 2 K
Ambient diffraction temperature	89 ± 2 K
Number of distinct elements	6
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	0.103
Residual factor for significantly intense reflections	0.0501
Weighted residual factors for significantly intense reflections	0.1172
Weighted residual factors for all reflections included in the refinement	0.1507
Goodness-of-fit parameter for all reflections included in the refinement	1.037
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.	4334124.cif
179444	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.	4334124.cif
99938	2014-02-04	cif/ Adding structures of 4334124 via cif-deposit CGI script.	4334124.cif