Crystallography Open Database

Information card for entry 1548795

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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 trifluoroacetate
Formula	C23 H17 F3 N2 O3
Calculated formula	C23 H17 F3 N2 O3
SMILES	FC(F)(F)C(=O)[O-].o1c(nc2c1cccc2)c1ccc(cc1)/C=C/c1c[n+](ccc1)C
Title of publication	(<i>E</i>)-3-[4-(Benzo[<i>d</i>]oxazol-2-yl)styryl]-1-methylpyridin-1-ium trifluoroacetate
Authors of publication	Xia, Ying; Wang, Haiyan; Yu, Jianhua; Wu, Zhichao
Journal of publication	IUCrData
Year of publication	2017
Journal volume	2
Journal issue	12
Pages of publication	x171733
a	19.817 ± 0.002 Å
b	8.4268 ± 0.0009 Å
c	12.4459 ± 0.0014 Å
α	90°
β	101.22 ± 0.001°
γ	90°
Cell volume	2038.7 ± 0.4 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	0.0633
Residual factor for significantly intense reflections	0.0495
Weighted residual factors for significantly intense reflections	0.1487
Weighted residual factors for all reflections included in the refinement	0.1614
Goodness-of-fit parameter for all reflections included in the refinement	1.12
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
205740 (current)	2018-01-26	cif/ hkl/ Adding structures of 1548795 via cif-deposit CGI script.	1548795.cif 1548795.hkl