Crystallography Open Database

Information card for entry 7044134

Preview

Coordinates	7044134.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C83 H75 Cl3 Cu2 N5 O8 P4
Calculated formula	C83 H75 Cl3 Cu2 N5 O8 P4
SMILES	[Cu]1([P](c2ccccc2)(c2ccccc2)c2ccccc2)([P](c2ccccc2)(c2ccccc2)c2ccccc2)[n]2c3[n]([Cu]([P](c4ccccc4)(c4ccccc4)c4ccccc4)([P](c4ccccc4)(c4ccccc4)c4ccccc4)[n]4c3[n]1[nH]c4C(C)(C)C)ccc2.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].ClCCCl
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	17.376 ± 0.004 Å
b	21.438 ± 0.004 Å
c	24.102 ± 0.005 Å
α	65.81 ± 0.03°
β	70.12 ± 0.03°
γ	88.58 ± 0.03°
Cell volume	7633 ± 4 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	0.1099
Residual factor for significantly intense reflections	0.0874
Weighted residual factors for significantly intense reflections	0.2795
Weighted residual factors for all reflections included in the refinement	0.2954
Goodness-of-fit parameter for all reflections included in the refinement	1.036
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
203412 (current)	2017-11-21	cif/7 Fixing Z values and formulae accordingly.	7044134.cif
200264	2017-09-07	cif/ Adding structures of 7044131, 7044132, 7044133, 7044134, 7044135, 7044136 via cif-deposit CGI script.	7044134.cif