Crystallography Open Database

Information card for entry 1542331

Preview

Coordinates	1542331.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	4,5-diiodo-3-methyl-1-propylimidazolium hexafluorophosphate
Formula	C7 H11 F6 I2 N2 P
Calculated formula	C7 H11 F6 I2 N2 P
SMILES	[P](F)(F)(F)(F)(F)[F-].Ic1n(c[n+](c1I)CCC)C
Title of publication	Halogen Bonding and Hydrogen Bonding in 4,5-Diiodo-3-methyl-1-propylimidazolium Hexafluorophosphate
Authors of publication	Mukai, Tomohiro; Nishikawa, Keiko
Journal of publication	X-ray Structure Analysis Online
Year of publication	2010
Journal volume	26
Pages of publication	39 - 40
a	11.5373 ± 0.0006 Å
b	8.6305 ± 0.0005 Å
c	15.377 ± 0.0008 Å
α	90°
β	107.141 ± 0.001°
γ	90°
Cell volume	1463.12 ± 0.14 Å³
Cell temperature	173 K
Ambient diffraction temperature	173 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0356
Residual factor for significantly intense reflections	0.0291
Weighted residual factors for significantly intense reflections	0.059
Weighted residual factors for all reflections included in the refinement	0.0629
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
176428 (current)	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	1542331.cif
175167	2016-01-28	cif/ Adding structures of 1542331 via cif-deposit CGI script.	1542331.cif