Crystallography Open Database

Information card for entry 7243753

Preview

Coordinates	7243753.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C56 H44 Cu F3 N4 O3 P2 S
Calculated formula	C56 H44 Cu F3 N4 O3 P2 S
SMILES	[Cu]12([P](c3ccccc3)(c3ccccc3)CN(c3ncccc3)C[P]1(c1ccccc1)c1ccccc1)[n]1ccc(c3c1c1[n]2ccc(c1cc3)c1ccccc1)c1ccccc1.S(=O)(=O)([O-])C(F)(F)F
Title of publication	A series of luminescent Cu(i) complexes based on the diphosphine ligand and diimine ligand: weak intermolecular interactions, terahertz spectroscopy and photoproperties
Authors of publication	Li, Zi-Xi; Kuang, Xiao-Nan; Wang, Guo; Zhu, Ning; Sun, Zhen-Zhou; Han, Hong-Liang; Yang, Yu-Ping; Li, Zhong-Feng; Xin, Xiu-Lan; Jin, Qiong-Hua; Ren, Zhi-Gang
Journal of publication	CrystEngComm
Year of publication	2021
Journal volume	23
Journal issue	47
Pages of publication	8323 - 8333
a	15.728 ± 0.0004 Å
b	13.5055 ± 0.0002 Å
c	24.0316 ± 0.0006 Å
α	90°
β	108.218 ± 0.003°
γ	90°
Cell volume	4848.8 ± 0.2 Å³
Cell temperature	104.9 K
Ambient diffraction temperature	104.9 K
Number of distinct elements	8
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0574
Residual factor for significantly intense reflections	0.0413
Weighted residual factors for significantly intense reflections	0.0887
Weighted residual factors for all reflections included in the refinement	0.0971
Goodness-of-fit parameter for all reflections included in the refinement	1.021
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
271833 (current)	2022-01-06	cif/ Updating files of 7243753, 7243754, 7243755, 7243756, 7243757 Original log message: Adding full bibliography for 7243753--7243757.cif.	7243753.cif
270035	2021-10-20	cif/ Adding structures of 7243753, 7243754, 7243755, 7243756, 7243757 via cif-deposit CGI script.	7243753.cif