Crystallography Open Database

Information card for entry 4510394

Preview

Coordinates	4510394.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H16 F6 N2
Calculated formula	C20 H16 F6 N2
SMILES	FC(F)(F)c1cc(nc2c1ccc(N(C(C)C)c1ccccc1)c2)C(F)(F)F
Title of publication	Crystal Structures, Thermal Properties, and Emission Behaviors ofN,N-R-Phenyl-7-amino-2,4-trifluoromethylquinoline Derivatives: Supercooled Liquid-to-Crystal Transformation Induced by Mechanical Stimuli
Authors of publication	Karasawa, Satoru; Hagihara, Ryusuke; Abe, Yuichiro; Harada, Naomi; Todo, Jun-ichi; Koga, Noboru
Journal of publication	Crystal Growth & Design
Year of publication	2014
Journal volume	14
Journal issue	5
Pages of publication	2468
a	7.637 ± 0.004 Å
b	15.587 ± 0.007 Å
c	16.449 ± 0.008 Å
α	90°
β	114.098 ± 0.005°
γ	90°
Cell volume	1787.4 ± 1.5 Å³
Cell temperature	90 K
Ambient diffraction temperature	90 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 significantly intense reflections	0.0383
Weighted residual factors for all reflections included in the refinement	0.106
Goodness-of-fit parameter for all reflections included in the refinement	1.047
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179650 (current)	2016-03-24	cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/03.	4510394.cif
115662	2014-06-05	cif/ Updating files of 4510391, 4510392, 4510393, 4510394, 4510395, 4510396, 4510397, 4510398 Original log message: Adding full bibliography for 4510391--4510398.cif.	4510394.cif
109406	2014-04-12	cif/ Adding structures of 4510394 via cif-deposit CGI script.	4510394.cif