Crystallography Open Database

Information card for entry 1544061

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Structure parameters

Chemical name	2-(2-Azabicyclo[3.2.1]octa-3,6-dien-2-yl)-1,3-dimethoxyimidazolium hexafluoridophosphate
Formula	C12 H16 F6 N3 O2 P
Calculated formula	C12 H16 F6 N3 O2 P
SMILES	[P](F)(F)(F)(F)(F)[F-].O(n1c([n+](OC)cc1)N1C=C[C@@H]2C[C@H]1C=C2)C.[P](F)(F)(F)(F)(F)[F-].O(n1c([n+](OC)cc1)N1C=C[C@H]2C[C@@H]1C=C2)C
Title of publication	2-(2-Azabicyclo[3.2.1]octa-3,6-dien-2-yl)-1,3-dimethoxyimidazolium hexafluoridophosphate
Authors of publication	Haslinger, Simone; Laus, Gerhard; Wurst, Klaus; Schottenberger, Herwig
Journal of publication	IUCrData
Year of publication	2016
Journal volume	1
Journal issue	9
Pages of publication	x161410
a	7.4207 ± 0.0006 Å
b	8.8159 ± 0.0007 Å
c	12.5246 ± 0.001 Å
α	86.873 ± 0.003°
β	87.735 ± 0.003°
γ	77.166 ± 0.003°
Cell volume	797.39 ± 0.11 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.0627
Residual factor for significantly intense reflections	0.0538
Weighted residual factors for significantly intense reflections	0.1178
Weighted residual factors for all reflections included in the refinement	0.1239
Goodness-of-fit parameter for all reflections included in the refinement	1.115
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	Yes

Version history

Revision	Date	Message	Files
301779 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure.	1544061.cif 1544061.hkl
186498	2016-09-10	cif/ hkl/ Adding structures of 1544061 via cif-deposit CGI script.	1544061.cif 1544061.hkl