Crystallography Open Database

Information card for entry 4129272

Preview

Coordinates	4129272.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H36 Cl6 Cu2 N2 P2
Calculated formula	C38 H36 Cl6 Cu2 N2 P2
SMILES	c12cccc(C)[n]1[Cu]([P](c1cccc(C)[n]1[Cu]([P]2(c1ccccc1)c1ccccc1)Cl)(c1ccccc1)c1ccccc1)Cl.C(Cl)Cl.C(Cl)Cl
Title of publication	Highly efficient luminescence of Cu(I) compounds: thermally activated delayed fluorescence combined with short-lived phosphorescence.
Authors of publication	Hofbeck, Thomas; Monkowius, Uwe; Yersin, Hartmut
Journal of publication	Journal of the American Chemical Society
Year of publication	2015
Journal volume	137
Journal issue	1
Pages of publication	399 - 404
a	8.5759 ± 0.0012 Å
b	10.6357 ± 0.0014 Å
c	12.1368 ± 0.0017 Å
α	105.6 ± 0.004°
β	103.735 ± 0.004°
γ	101.856 ± 0.004°
Cell volume	991.9 ± 0.2 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 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	0.0421
Residual factor for significantly intense reflections	0.0325
Weighted residual factors for significantly intense reflections	0.0812
Weighted residual factors for all reflections included in the refinement	0.0865
Goodness-of-fit parameter for all reflections included in the refinement	1.047
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
240027 (current)	2019-11-25	cif/ Adding structures of 4129272 via cif-deposit CGI script.	4129272.cif