Crystallography Open Database

Information card for entry 7713891

Preview

Coordinates	7713891.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C52 H41 Cu F6 N O P3
Calculated formula	C52 H41 Cu F6 N O P3
SMILES	[Cu]1([P](c2c(Oc3c([P]1(c1ccccc1)c1ccccc1)cccc3)cccc2)(c1ccccc1)c1ccccc1)[n]1c2ccccc2ccc1c1ccc(cc1)C.[P](F)(F)(F)(F)(F)[F-]
Title of publication	Hypso- or bathochromic phosphorescent mechanochromic mononuclear Cu(I) complexes with a bis(2-diphenylphosphinophenyl)ether auxiliary ligand
Authors of publication	He, Haifeng; Zhang, Jia-kun; Wu, Xiao-yun; Zhao, Feng; Huang, Yu-zhen; Wang, Ming-cong; Feng, Chao-xuan; Mao, De-rui; Huang, Xuelong; Hu, Yi-fan
Journal of publication	Dalton Transactions
Year of publication	2023
a	11.2852 ± 0.0005 Å
b	13.4528 ± 0.0006 Å
c	15.99 ± 0.0009 Å
α	92.554 ± 0.002°
β	93.172 ± 0.002°
γ	113.872 ± 0.002°
Cell volume	2210.52 ± 0.19 Å³
Cell temperature	193 K
Ambient diffraction temperature	193 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	0.0861
Residual factor for significantly intense reflections	0.0539
Weighted residual factors for significantly intense reflections	0.0991
Weighted residual factors for all reflections included in the refinement	0.1154
Goodness-of-fit parameter for all reflections included in the refinement	1.037
Diffraction radiation probe	x-ray
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
285959 (current)	2023-09-02	cif/ Adding structures of 7713890, 7713891, 7713892, 7713893, 7713894 via cif-deposit CGI script.	7713891.cif