Crystallography Open Database

Information card for entry 7061201

Preview

Coordinates	7061201.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H32 Br Cu O2 P2
Calculated formula	C40 H32 Br Cu O2 P2
SMILES	Br[Cu]123[P](c4ccccc4)(c4c([C]3#[C]2c2ccccc2[P]1(c1ccccc1)c1ccccc1)cc(OC)c(c4)OC)c1ccccc1
Title of publication	Ethynyl π-coordinated and non-coordinated mononuclear Cu(i) halide diphosphine complexes: synthesis and photophysical studies
Authors of publication	Liu, Nian; Liu, Li; Zhong, Xin-Xin; Li, Fa-Bao; Li, Feng-Yan; Qin, Hai-Mei
Journal of publication	New Journal of Chemistry
Year of publication	2022
Journal volume	46
Journal issue	7
Pages of publication	3236 - 3247
a	12.1192 ± 0.0002 Å
b	12.5675 ± 0.0003 Å
c	12.6953 ± 0.0002 Å
α	90.664 ± 0.001°
β	114.373 ± 0.002°
γ	108.705 ± 0.002°
Cell volume	1644.87 ± 0.07 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 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	0.0362
Residual factor for significantly intense reflections	0.0335
Weighted residual factors for significantly intense reflections	0.0882
Weighted residual factors for all reflections included in the refinement	0.0899
Goodness-of-fit parameter for all reflections included in the refinement	1.089
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
273396 (current)	2022-03-05	cif/ Updating files of 7061196, 7061197, 7061198, 7061199, 7061200, 7061201, 7061202 Original log message: Adding full bibliography for 7061196--7061202.cif.	7061201.cif
272092	2022-01-18	cif/ Adding structures of 7061196, 7061197, 7061198, 7061199, 7061200, 7061201, 7061202 via cif-deposit CGI script.	7061201.cif