Crystallography Open Database

Information card for entry 7119064

7119063 << 7119064 >> 7119065

Preview

Coordinates	7119064.cif

Structure parameters

Formula	C40 H40 Cl4 Cu4 N2 P2
Calculated formula	C40 H40 Cl4 Cu4 N2 P2
SMILES	c1(ccccc1[P]1([Cu]23456[Cl][Cu]782[n]2c(cccc2C)[P](c2c(cccc2)C)(c2c(cccc2)C)[Cu]2968([Cl]37)[Cl]4[Cu]59([n]3c1cccc3C)[Cl]2)c1c(cccc1)C)C
Title of publication	A strongly greenish-blue-emitting Cu4Cl4 cluster with an efficient spin-orbit coupling (SOC): fast phosphorescence versus thermally activated delayed fluorescence
Authors of publication	Xu-Lin Chen; Rongmin Yu; Xiao-Yuan Wu; Dong Liang; Ji-Hui Jia; Can-Zhong Lu
Journal of publication	Chem.Commun.
Year of publication	2016
Journal volume	52
Pages of publication	6288
a	11.1272 ± 0.0003 Å
b	13.525 ± 0.0004 Å
c	13.4866 ± 0.0004 Å
α	90°
β	104.147 ± 0.003°
γ	90°
Cell volume	1968.11 ± 0.1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0525
Residual factor for significantly intense reflections	0.0451
Weighted residual factors for significantly intense reflections	0.1291
Weighted residual factors for all reflections included in the refinement	0.1369
Goodness-of-fit parameter for all reflections included in the refinement	1.078
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
184109 (current)	2016-07-01	cif/ Adding structures of 7119064 via cif-deposit CGI script.	7119064.cif