Crystallography Open Database

Information card for entry 7112846

Preview

Coordinates	7112846.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C39 H44 Cu N5
Calculated formula	C39 H44 Cu N5
SMILES	[Cu]1([n]2ccccc2c2n1c1ccccc1n2)=C1N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C
Title of publication	Synthesis and characterization of phosphorescent three-coordinate Cu(I)-NHC complexes.
Authors of publication	Krylova, Valentina A.; Djurovich, Peter I.; Whited, Matthew T.; Thompson, Mark E.
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2010
Journal volume	46
Journal issue	36
Pages of publication	6696 - 6698
a	12.282 ± 0.003 Å
b	14.037 ± 0.003 Å
c	20.579 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	3547.9 ± 1.3 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	4
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	0.0476
Residual factor for significantly intense reflections	0.0369
Weighted residual factors for significantly intense reflections	0.0787
Weighted residual factors for all reflections included in the refinement	0.0831
Goodness-of-fit parameter for all reflections included in the refinement	0.987
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
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	7112846.cif
112120	2014-04-29	cif/ Adding structures of 7112846, 7112847 via cif-deposit CGI script.	7112846.cif