Crystallography Open Database

Information card for entry 7118263

Preview

Coordinates	7118263.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H46 Cl6 Cu2 N6 O2
Calculated formula	C40 H46 Cl6 Cu2 N6 O2
SMILES	C12N(C=CN1Cc1[n](ccc(OC)c1)[Cu]1([Cu]=2(Cl)[n]2c(CN3C=1N(C=C3)c1c(cc(cc1C)C)C)cc(OC)cc2)Cl)c1c(cc(cc1C)C)C.C(Cl)Cl.C(Cl)Cl
Title of publication	Cuprophilic interactions in highly luminescent dicopper(i)-NHC-picolyl complexes - fast phosphorescence or TADF?
Authors of publication	Nitsch, Jörn; Lacemon, Frederick; Lorbach, Andreas; Eichhorn, Antonius; Cisnetti, Federico; Steffen, Andreas
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2016
Journal volume	52
Journal issue	14
Pages of publication	2932 - 2935
a	8.292 ± 0.002 Å
b	10.995 ± 0.003 Å
c	12.277 ± 0.004 Å
α	84.743 ± 0.009°
β	86.68 ± 0.008°
γ	78.394 ± 0.008°
Cell volume	1090.9 ± 0.5 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.041
Residual factor for significantly intense reflections	0.0347
Weighted residual factors for significantly intense reflections	0.1015
Weighted residual factors for all reflections included in the refinement	0.1153
Goodness-of-fit parameter for all reflections included in the refinement	1.208
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
177691 (current)	2016-03-05	cif/ Updating files of 7118258, 7118259, 7118260, 7118261, 7118262, 7118263, 7118264, 7118265, 7118266 Original log message: Adding full bibliography for 7118258--7118266.cif.	7118263.cif
173479	2016-01-05	cif/ Adding structures of 7118258, 7118259, 7118260, 7118261, 7118262, 7118263, 7118264, 7118265, 7118266 via cif-deposit CGI script.	7118263.cif