Crystallography Open Database

Information card for entry 1565971

Preview

Coordinates	1565971.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C94 H72 B2 Cu2 F8 N4 O2 P4
Calculated formula	C94 H72 B2 Cu2 F8 N4 O2 P4
SMILES	[B](F)(F)(F)[F-].c1(ccccc1)[P]1(c2ccccc2)[Cu]2([n]3ccccc3C=[N]2c2cccc3c2cccc3[N]2=Cc3[n](cccc3)[Cu]32[P](c2ccccc2)(c2ccccc2)c2ccccc2Oc2ccccc2[P]3(c2ccccc2)c2ccccc2)[P](c2c(Oc3c1cccc3)cccc2)(c1ccccc1)c1ccccc1.[B](F)(F)(F)[F-]
Title of publication	Structural characterization, DFT studies and luminescent properties of dinuclear copper(I)-diimine complexes with the S-shape configurations
Authors of publication	Zheng, Dan; Huang, Ting-Hong; Luo, Cheng; Tang, Jing
Journal of publication	Inorganica Chimica Acta
Year of publication	2022
Journal volume	529
Pages of publication	120639
a	10.211 ± 0.002 Å
b	14.868 ± 0.003 Å
c	16.393 ± 0.003 Å
α	111.293 ± 0.004°
β	91.589 ± 0.004°
γ	98.853 ± 0.004°
Cell volume	2281.8 ± 0.8 Å³
Cell temperature	296.15 K
Ambient diffraction temperature	296.15 K
Number of distinct elements	8
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1096
Residual factor for significantly intense reflections	0.0832
Weighted residual factors for significantly intense reflections	0.2518
Weighted residual factors for all reflections included in the refinement	0.2859
Goodness-of-fit parameter for all reflections included in the refinement	1.071
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
272005 (current)	2022-01-12	cif/ Adding structures of 1565971 via cif-deposit CGI script.	1565971.cif