Crystallography Open Database

Information card for entry 8105056

Preview

Coordinates	8105056.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H23 F12 N5 O P2
Calculated formula	C20 H23 F12 N5 O P2
SMILES	[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].c1cccc2c[n+](cn12)CCOCC[n+]1cn2c(c1)cccc2.C(#N)C
Title of publication	The crystal structure of 1-(2-(2-(imidazo[1,5-a]pyridine-4-ium)ethoxy)ethyl)-imidazo[1,5-a]pyridine-4-ium bis(hexafluorophosphate) — acetonitrile (1/1), C18H20ON4F12P2
Authors of publication	Bo, Zhao; Yue, Zhong; Jiewei, Luo
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2019
Journal volume	235
Journal issue	1
Pages of publication	197 - 199
a	9.393 ± 0.008 Å
b	10.894 ± 0.01 Å
c	13.716 ± 0.012 Å
α	107.741 ± 0.014°
β	100.379 ± 0.015°
γ	92.869 ± 0.014°
Cell volume	1307 ± 2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1176
Residual factor for significantly intense reflections	0.0916
Weighted residual factors for significantly intense reflections	0.183
Weighted residual factors for all reflections included in the refinement	0.197
Goodness-of-fit parameter for all reflections included in the refinement	1.04
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
274472 (current)	2022-04-12	cif/ Adding structures of 8105056 via cif-deposit CGI script.	8105056.cif