Crystallography Open Database

Information card for entry 8105425

Preview

Coordinates	8105425.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	3,3'-(1,2-phenylenebis(methylene))bis(1-methyl- 1H-imidazol-3-ium) bis(hexafluoro phosphate)(V)
Formula	C16 H20 F12 N4 P2
Calculated formula	C16 H20 F12 N4 P2
SMILES	c1(ccccc1Cn1c[n+](cc1)C)Cn1c[n+](cc1)C.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-]
Title of publication	Crystal structure of 3,3′-(1,2-phenylenebis(methylene))bis(1-methyl-1H-imidazol-3-ium) bis(hexafluoridophosphate), C16H20F12N4P2
Authors of publication	Yao-Hong, Zhou; Ting, Huang; Xu-Liang, Nie; Jing, Chen; Wan-Ming, Xiong
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2020
Journal volume	235
Journal issue	5
Pages of publication	1217 - 1219
a	7.3086 ± 0.0015 Å
b	12.174 ± 0.003 Å
c	26.355 ± 0.006 Å
α	90°
β	94.5 ± 0.002°
γ	90°
Cell volume	2337.7 ± 0.9 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
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	0.0915
Residual factor for significantly intense reflections	0.0742
Weighted residual factors for significantly intense reflections	0.2081
Weighted residual factors for all reflections included in the refinement	0.2262
Goodness-of-fit parameter for all reflections included in the refinement	1.086
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
276045 (current)	2022-06-15	cif/ Adding structures of 8105425 via cif-deposit CGI script.	8105425.cif