Crystallography Open Database

Information card for entry 7056372

Preview

Coordinates	7056372.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H8 F3 N2 O2 S
Calculated formula	C12 H8 F3 N2 O2 S
SMILES	S(=O)(=O)(Nc1ncccc1)c1ccc(C(F)(F)F)cc1
Title of publication	Sulfonamide vs.Sulfonimide: Tautomerism and Electronic Structure Analysis of N-Heterocyclic Arenesulfonamides
Authors of publication	S. Chourasiya, Sumit; Patel, Dhara; Nagaraja, C. M.; Chakraborti, Asit Kumar; Bharatam, Prasad. V.
Journal of publication	New J. Chem.
Year of publication	2017
Journal volume	41
Journal issue	16
Pages of publication	8118 - 8129
a	5.8417 ± 0.0003 Å
b	8.906 ± 0.0005 Å
c	12.8197 ± 0.0007 Å
α	86.18 ± 0.002°
β	88.587 ± 0.002°
γ	72.272 ± 0.002°
Cell volume	633.87 ± 0.06 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 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	0.0708
Residual factor for significantly intense reflections	0.0668
Weighted residual factors for significantly intense reflections	0.1973
Weighted residual factors for all reflections included in the refinement	0.2019
Goodness-of-fit parameter for all reflections included in the refinement	1.086
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
301442 (current)	2025-08-04	Updating journal pages, volumes and years from the data sent by Robert McMeeking. cod/ (saulius@pterodaktilis)	7056372.cif
198157	2017-06-27	cif/ Adding structures of 7056372 via cif-deposit CGI script.	7056372.cif