Crystallography Open Database

Information card for entry 1548785

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Structure parameters

Chemical name	(<i>E</i>)-3-[4-(Benzo[<i>d</i>]oxazol-2-yl)styryl]-1-methylpyridin-1-ium hexafluoridophosphate
Formula	C21 H17 F6 N2 O P
Calculated formula	C21 H17 F6 N2 O P
SMILES	[P](F)(F)(F)(F)(F)[F-].o1c(c2ccc(/C=C/c3c[n+](ccc3)C)cc2)nc2c1cccc2
Title of publication	(<i>E</i>)-3-[4-(Benzo[<i>d</i>]oxazol-2-yl)styryl]-1-methylpyridin-1-ium hexafluoridophosphate
Authors of publication	Xu, Hong-Kang; Kong, Lin; Li, Fei
Journal of publication	IUCrData
Year of publication	2017
Journal volume	2
Journal issue	12
Pages of publication	x171735
a	6.717 ± 0.002 Å
b	8.155 ± 0.003 Å
c	19.936 ± 0.006 Å
α	85.032 ± 0.003°
β	85.188 ± 0.003°
γ	65.893 ± 0.003°
Cell volume	991.6 ± 0.6 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	0.0856
Residual factor for significantly intense reflections	0.0802
Weighted residual factors for significantly intense reflections	0.2401
Weighted residual factors for all reflections included in the refinement	0.2463
Goodness-of-fit parameter for all reflections included in the refinement	1.078
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
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.	1548785.cif 1548785.hkl
205730	2018-01-26	cif/ hkl/ Adding structures of 1548785 via cif-deposit CGI script.	1548785.cif 1548785.hkl