Crystallography Open Database

Information card for entry 4087578

Preview

Coordinates	4087578.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Imidazolium salt
Formula	C17 H17 I2 N2 P
Calculated formula	C17 H17 I2 N2 P
SMILES	c1(n(c(c[n+]1C)I)C)P(c1ccccc1)c1ccccc1.[I-]
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	7.549 ± 0.003 Å
b	8.518 ± 0.004 Å
c	14.909 ± 0.007 Å
α	82.126 ± 0.007°
β	86.228 ± 0.008°
γ	80.974 ± 0.007°
Cell volume	936.9 ± 0.7 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0668
Residual factor for significantly intense reflections	0.0485
Weighted residual factors for significantly intense reflections	0.1307
Weighted residual factors for all reflections included in the refinement	0.1814
Goodness-of-fit parameter for all reflections included in the refinement	1.117
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.	4087578.cif