Crystallography Open Database

Information card for entry 4087573

Preview

Coordinates	4087573.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C57 H50 B Cl2 Cu F4 N4 P4
Calculated formula	C57 H50 B Cl2 Cu F4 N4 P4
SMILES	[B](F)(F)(F)[F-].c1n(c2c(n1)[P](c1ccccc1)(c1ccccc1)[Cu]1([P]2(c2ccccc2)c2ccccc2)[P](c2c(n(cn2)C)[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)C.C(Cl)Cl
Title of publication	Synthesis, Structure, and Coordination Chemistry of Phosphine-Functionalized Imidazole/Imidazolium Salts and Cleavage of a C‒P Bond in an NHC‒Phosphenium Salt using a Pd(0) Precursor
Authors of publication	Karthik, Vedhagiri; Gupta, Vivek; Anantharaman, Ganapathi
Journal of publication	Organometallics
Year of publication	2015
Journal volume	34
Journal issue	15
Pages of publication	3713
a	17.196 ± 0.003 Å
b	15.932 ± 0.003 Å
c	22.311 ± 0.005 Å
α	90°
β	112.46 ± 0.03°
γ	90°
Cell volume	5649 ± 2 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	8
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.0811
Residual factor for significantly intense reflections	0.0726
Weighted residual factors for significantly intense reflections	0.1912
Weighted residual factors for all reflections included in the refinement	0.2007
Goodness-of-fit parameter for all reflections included in the refinement	1.035
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
236859 (current)	2019-11-24	cif/ Adding structures of 4087570, 4087571, 4087572, 4087573, 4087574, 4087575, 4087576, 4087577, 4087578, 4087579, 4087580 via cif-deposit CGI script.	4087573.cif