Crystallography Open Database

Information card for entry 7118258

Preview

Coordinates	7118258.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H42 Cl6 Cu2 N6
Calculated formula	C38 H42 Cl6 Cu2 N6
SMILES	C12N(C=CN1Cc1[n](cccc1)[Cu]1([Cu]=2(Cl)[n]2c(CN3C=1N(C=C3)c1c(cc(cc1C)C)C)cccc2)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	8.2153 ± 0.0008 Å
b	11.1662 ± 0.001 Å
c	11.5343 ± 0.0011 Å
α	85.272 ± 0.003°
β	84.43 ± 0.003°
γ	77.543 ± 0.003°
Cell volume	1026.24 ± 0.17 Å³
Cell temperature	290 K
Ambient diffraction temperature	290 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0467
Residual factor for significantly intense reflections	0.0337
Weighted residual factors for significantly intense reflections	0.0973
Weighted residual factors for all reflections included in the refinement	0.1175
Goodness-of-fit parameter for all reflections included in the refinement	1.161
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.	7118258.cif
173479	2016-01-05	cif/ Adding structures of 7118258, 7118259, 7118260, 7118261, 7118262, 7118263, 7118264, 7118265, 7118266 via cif-deposit CGI script.	7118258.cif