Crystallography Open Database

Information card for entry 4125113

Preview

Coordinates	4125113.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H18 F3 N3 S
Calculated formula	C14 H18 F3 N3 S
SMILES	S=C(Nc1ccc(cc1)C(F)(F)F)N/N=C/CCCCC
Title of publication	pH-Regulated Nonelectrogenic Anion Transport by Phenylthiosemicarbazones.
Authors of publication	Howe, Ethan N. W.; Busschaert, Nathalie; Wu, Xin; Berry, Stuart N.; Ho, Junming; Light, Mark E.; Czech, Dawid D.; Klein, Harry A.; Kitchen, Jonathan A.; Gale, Philip A.
Journal of publication	Journal of the American Chemical Society
Year of publication	2016
Journal volume	138
Journal issue	26
Pages of publication	8301 - 8308
a	13.7959 ± 0.0004 Å
b	13.3873 ± 0.0004 Å
c	8.3649 ± 0.0002 Å
α	90°
β	92.859 ± 0.003°
γ	90°
Cell volume	1542.99 ± 0.07 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.056
Residual factor for significantly intense reflections	0.0431
Weighted residual factors for significantly intense reflections	0.1046
Weighted residual factors for all reflections included in the refinement	0.1108
Goodness-of-fit parameter for all reflections included in the refinement	1.039
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
187899 (current)	2016-11-06	cif/ Updating files of 4125111, 4125112, 4125113, 4125114 Original log message: Adding full bibliography for 4125111--4125114.cif.	4125113.cif
183935	2016-06-26	cif/ Adding structures of 4125111, 4125112, 4125113, 4125114 via cif-deposit CGI script.	4125113.cif