Crystallography Open Database

Information card for entry 8105942

Preview

Coordinates	8105942.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C8 H13 F6 N2 O2 P
Calculated formula	C8 H13 F6 N2 O2 P
SMILES	c1n(cc[n+]1CC(=O)OCC)C.[P](F)(F)(F)(F)(F)[F-]
Title of publication	Crystal structure of 3-(2-ethoxy-2-oxoethyl)-1-methyl-1H-imidazol-3-ium hexafluoridophosphate(V), C8H13F6N2O2P
Authors of publication	Huang, Ting; Nie, Xu-Liang; Chen, Jing; Zhao, Wen; Xiong, Wan-Ming
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2019
Journal volume	234
Journal issue	5
Pages of publication	1077 - 1079
a	9.0228 ± 0.0012 Å
b	13.6501 ± 0.0018 Å
c	11.2771 ± 0.0015 Å
α	90°
β	112.904 ± 0.001°
γ	90°
Cell volume	1279.4 ± 0.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 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	0.0854
Residual factor for significantly intense reflections	0.0773
Weighted residual factors for significantly intense reflections	0.2317
Weighted residual factors for all reflections included in the refinement	0.2385
Goodness-of-fit parameter for all reflections included in the refinement	1.047
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
278709 (current)	2022-10-21	cif/ Adding structures of 8105942 via cif-deposit CGI script.	8105942.cif