Crystallography Open Database

Information card for entry 7243757

Preview

Coordinates	7243757.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C56 H48 Cu I N4 O P2
Calculated formula	C56 H48 Cu I N4 O P2
SMILES	[I-].[Cu]12([P](CN(c3ncccc3)C[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)[n]1c3c4[n]2ccc(c4ccc3c(cc1)c1ccccc1)c1ccccc1.OC
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	14.3536 ± 0.0001 Å
b	20.0276 ± 0.0002 Å
c	16.8454 ± 0.0002 Å
α	90°
β	94.109 ± 0.001°
γ	90°
Cell volume	4830.07 ± 0.08 Å³
Cell temperature	132.99 ± 0.1 K
Ambient diffraction temperature	132.99 ± 0.1 K
Number of distinct elements	7
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	0.0369
Residual factor for significantly intense reflections	0.0357
Weighted residual factors for significantly intense reflections	0.0914
Weighted residual factors for all reflections included in the refinement	0.0921
Goodness-of-fit parameter for all reflections included in the refinement	1.052
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
271833 (current)	2022-01-06	cif/ Updating files of 7243753, 7243754, 7243755, 7243756, 7243757 Original log message: Adding full bibliography for 7243753--7243757.cif.	7243757.cif
270035	2021-10-20	cif/ Adding structures of 7243753, 7243754, 7243755, 7243756, 7243757 via cif-deposit CGI script.	7243757.cif