Crystallography Open Database

Information card for entry 7118262

Preview

Coordinates	7118262.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H40 Cl8 Cu2 N6
Calculated formula	C38 H40 Cl8 Cu2 N6
SMILES	C123N(C=CN1c1c(cc(cc1C)C)C)Cc1[n](ccc(c1)Cl)[Cu]13([Cu]32(Cl)C21N(C=CN2c1c(cc(cc1C)C)C)Cc1[n]3ccc(c1)Cl)Cl.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	8.253 ± 0.003 Å
b	10.948 ± 0.003 Å
c	11.802 ± 0.004 Å
α	85.792 ± 0.009°
β	89.721 ± 0.009°
γ	78.477 ± 0.009°
Cell volume	1042 ± 0.6 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 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	0.0295
Residual factor for significantly intense reflections	0.0256
Weighted residual factors for significantly intense reflections	0.0808
Weighted residual factors for all reflections included in the refinement	0.0952
Goodness-of-fit parameter for all reflections included in the refinement	1.186
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.	7118262.cif
173479	2016-01-05	cif/ Adding structures of 7118258, 7118259, 7118260, 7118261, 7118262, 7118263, 7118264, 7118265, 7118266 via cif-deposit CGI script.	7118262.cif