Crystallography Open Database

Information card for entry 7044133

Preview

Coordinates	7044133.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48 H49 Cl Cu N5 O5 P2
Calculated formula	C48 H49 Cl Cu N5 O5 P2
SMILES	[Cu]1([P](c2ccccc2)(c2ccccc2)c2ccccc2)([P](c2ccccc2)(c2ccccc2)c2ccccc2)[n]2cccnc2c2n[nH]c([n]12)C(C)(C)C.Cl(=O)(=O)(=O)[O-].OCC
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	11.632 ± 0.002 Å
b	11.837 ± 0.002 Å
c	17.411 ± 0.003 Å
α	75.43 ± 0.03°
β	85.99 ± 0.03°
γ	76.98 ± 0.03°
Cell volume	2260.3 ± 0.8 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0347
Residual factor for significantly intense reflections	0.031
Weighted residual factors for significantly intense reflections	0.0784
Weighted residual factors for all reflections included in the refinement	0.0803
Goodness-of-fit parameter for all reflections included in the refinement	1.059
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.	7044133.cif