Crystallography Open Database

Information card for entry 4334121

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Structure parameters

Formula	C46 H54 B Br2 Cu F4 N4 O2
Calculated formula	C46 H54 B Br2 Cu F4 N4 O2
SMILES	Brc1[n]2[Cu]3([n]4c(c5cccc(c6c(cc(cc6C)C)C)[n]35)cccc4c3c(C)cc(cc3C)C)[n]3c(c2ccc1)cccc3Br.[B](F)(F)(F)[F-].O(CC)CC.O(CC)CC
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	13.823 ± 0.005 Å
b	15.613 ± 0.005 Å
c	21.15 ± 0.005 Å
α	90 ± 0.005°
β	90 ± 0.005°
γ	90 ± 0.005°
Cell volume	4565 ± 2 Å³
Cell temperature	89 ± 2 K
Ambient diffraction temperature	89 ± 2 K
Number of distinct elements	8
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	0.0662
Residual factor for significantly intense reflections	0.0427
Weighted residual factors for significantly intense reflections	0.0843
Weighted residual factors for all reflections included in the refinement	0.0952
Goodness-of-fit parameter for all reflections included in the refinement	0.892
Diffraction radiation wavelength	0.71069 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.	4334121.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.	4334121.cif
99935	2014-02-04	cif/ Adding structures of 4334121 via cif-deposit CGI script.	4334121.cif