Crystallography Open Database

Information card for entry 7713890

Preview

Coordinates	7713890.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C57 H46 Br Cu F6 N3 O P3
Calculated formula	C57 H46 Br Cu F6 N3 O P3
SMILES	[Cu]12([P](c3ccccc3)(c3ccccc3)c3c(Oc4c([P]1(c1ccccc1)c1ccccc1)cccc4)cccc3)[n]1c(N3C=2N(c2c3cc(c(c2)C)C)Cc2ccccc2)ccc(Br)c1.[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	24.8759 ± 0.0012 Å
b	16.172 ± 0.0007 Å
c	25.6799 ± 0.0014 Å
α	90°
β	99.46 ± 0.002°
γ	90°
Cell volume	10190.4 ± 0.9 Å³
Cell temperature	193 K
Ambient diffraction temperature	193 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	0.1321
Residual factor for significantly intense reflections	0.0652
Weighted residual factors for significantly intense reflections	0.1013
Weighted residual factors for all reflections included in the refinement	0.1249
Goodness-of-fit parameter for all reflections included in the refinement	1.051
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.	7713890.cif