Crystallography Open Database

Information card for entry 7245714

Preview

Coordinates	7245714.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H36 Cu N5 P2 S
Calculated formula	C44 H36 Cu N5 P2 S
SMILES	[Cu]12([P](c3ccccc3)(c3ccccc3)CN(c3ncccc3)C[P]1(c1ccccc1)c1ccccc1)[n]1cccc3ccc4c([n]2ccc4)c13.[S-]C#N
Title of publication	Study on the luminescence properties of ionic [Cu(N^N)(P^P)]+ complexes: influence of ligands, counteranions and weak interactions
Authors of publication	Li, Zi-Xi; Sun, Zhen-Zhou; Wang, Guo; Yang, Wei; Han, Hong-Liang; Yang, Yu-Ping; Li, Zhong-Feng; Dai, Lixiong; Yao, Yi-Shan; Jin, Qiong-Hua
Journal of publication	CrystEngComm
Year of publication	2022
a	11.25791 ± 0.00012 Å
b	12.89731 ± 0.00014 Å
c	14.11533 ± 0.00015 Å
α	84.5814 ± 0.0009°
β	72.0161 ± 0.001°
γ	86.2523 ± 0.0009°
Cell volume	1939.24 ± 0.04 Å³
Cell temperature	132.99 ± 0.1 K
Ambient diffraction temperature	132.99 ± 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	0.0375
Residual factor for significantly intense reflections	0.0347
Weighted residual factors for significantly intense reflections	0.0958
Weighted residual factors for all reflections included in the refinement	0.0974
Goodness-of-fit parameter for all reflections included in the refinement	1.073
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
278783 (current)	2022-10-26	cif/ Adding structures of 7245710, 7245711, 7245712, 7245713, 7245714, 7245715, 7245716 via cif-deposit CGI script.	7245714.cif