Crystallography Open Database

Information card for entry 4087574

Preview

Coordinates	4087574.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C64 H63 B Cl4 Cu3 F4 N7 P4
Calculated formula	C64 H63 B Cl4 Cu3 F4 N7 P4
SMILES	[B](F)(F)(F)[F-].Cn1c[n+](C)c2c1[P](c1ccccc1)(c1ccccc1)[Cu]1([Cl][Cu]3([Cl]1)[P](c1c(n(C)c[n+]1C)[P]3(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)[P]2(c1ccccc1)c1ccccc1.CC#N.CC#N.CC#N.Cl[Cu]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	12.081 ± 0.003 Å
b	16.897 ± 0.004 Å
c	18.656 ± 0.004 Å
α	67.403 ± 0.004°
β	72.427 ± 0.004°
γ	74.112 ± 0.005°
Cell volume	3297.6 ± 1.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 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	0.093
Residual factor for significantly intense reflections	0.0639
Weighted residual factors for significantly intense reflections	0.1561
Weighted residual factors for all reflections included in the refinement	0.196
Goodness-of-fit parameter for all reflections included in the refinement	1.057
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
258458 (current)	2020-10-19	cif/4 Fixing Z values and formulae	4087574.cif
236859	2019-11-24	cif/ Adding structures of 4087570, 4087571, 4087572, 4087573, 4087574, 4087575, 4087576, 4087577, 4087578, 4087579, 4087580 via cif-deposit CGI script.	4087574.cif