Crystallography Open Database

Information card for entry 7044135

Preview

Coordinates	7044135.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C79 H63 Cl Cu2 F3 N5 O4 P4
Calculated formula	C79 H63 Cl Cu2 F3 N5 O4 P4
SMILES	[Cu]1([n]2ccc[n]3[Cu](n4nc([n]1c4c23)C(F)(F)F)([P](c1ccccc1)(c1ccccc1)c1ccccc1)[P](c1ccccc1)(c1ccccc1)c1ccccc1)([P](c1ccccc1)(c1ccccc1)c1ccccc1)[P](c1ccccc1)(c1ccccc1)c1ccccc1.Cl(=O)(=O)(=O)[O-]
Title of publication	Synthesis, structure, and photophysical properties of copper(I) triphenylphosphine complexes with functionalized 3-(2′-pyrimidinyl)-1,2,4-triazole ligands
Authors of publication	Chen, Jing-Lin; Zeng, Xue-Hua; Luo, Yan-Sheng; Wang, Wan-Man; He, Li-Hua; Liu, Sui-Jun; Wen, He-Rui; Wong, Wai-Yeung (Raymond); Huang, S.P.
Journal of publication	Dalton Trans.
Year of publication	2017
a	15.271 ± 0.003 Å
b	19.673 ± 0.004 Å
c	45.524 ± 0.009 Å
α	90°
β	90°
γ	90°
Cell volume	13677 ± 5 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	8
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0369
Residual factor for significantly intense reflections	0.0322
Weighted residual factors for significantly intense reflections	0.0878
Weighted residual factors for all reflections included in the refinement	0.0918
Goodness-of-fit parameter for all reflections included in the refinement	1.027
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
200264 (current)	2017-09-07	cif/ Adding structures of 7044131, 7044132, 7044133, 7044134, 7044135, 7044136 via cif-deposit CGI script.	7044135.cif