Crystallography Open Database

Information card for entry 1551563

Preview

Coordinates	1551563.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H7 F6 N
Calculated formula	C13 H7 F6 N
SMILES	FC(F)(F)c1cc(C=C)c2c(c(ccc2)C(F)(F)F)n1
Title of publication	Crystal Structure of 2,8-Bis(trifluoromethyl)-4-vinylquinoline
Authors of publication	GUILLON, Jean; DASSONVILLE-KLIMPT, Alexandra; MOREAU, Stéphane; LAUMAILLE, Pierre; MARCHIVIE, Mathieu; SONNET, Pascal
Journal of publication	X-ray Structure Analysis Online
Year of publication	2018
Journal volume	34
Journal issue	0
Pages of publication	15
a	16.678 ± 0.002 Å
b	17.492 ± 0.007 Å
c	8.286 ± 0.004 Å
α	90°
β	97.5 ± 0.02°
γ	90°
Cell volume	2396.6 ± 1.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
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	0.2051
Residual factor for significantly intense reflections	0.1043
Weighted residual factors for significantly intense reflections	0.1891
Weighted residual factors for all reflections included in the refinement	0.2207
Goodness-of-fit parameter for all reflections included in the refinement	1.215
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
279649 (current)	2022-11-30	cif/1 Fixing Z values and formulae	1551563.cif
216173	2019-06-20	cif/ Adding structures of 1551563 via cif-deposit CGI script.	1551563.cif