Crystallography Open Database

Information card for entry 7112614

Preview

Coordinates	7112614.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H9 F6 N5 O6 S4
Calculated formula	C14 H9 F6 N5 O6 S4
SMILES	s1nc(Nc2ns[n+]3c2cccc3)c2cccc[n+]12.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F
Title of publication	Non-innocent pyridyl nitrogens: unprecedented interconversion of N-bridgehead-thiadiazolium salts and thiatriazine in the generation of thiatriazinyl
Authors of publication	Alicea A. Leitch; Ilia Korobkov; Abdeljalil Assoud; Jaclyn L. Brusso
Journal of publication	Chem.Commun.
Year of publication	2014
Journal volume	50
Pages of publication	4934
a	8.477 ± 0.0003 Å
b	10.138 ± 0.0003 Å
c	12.649 ± 0.0004 Å
α	88.7192 ± 0.0017°
β	78.5886 ± 0.0016°
γ	83.6975 ± 0.0017°
Cell volume	1059.12 ± 0.06 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.0661
Residual factor for significantly intense reflections	0.0548
Weighted residual factors for significantly intense reflections	0.1116
Weighted residual factors for all reflections included in the refinement	0.1195
Goodness-of-fit parameter for all reflections included in the refinement	1.224
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
301857 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure.	7112614.cif
180240	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/26.	7112614.cif
111484	2014-04-23	cif/ Adding structures of 7112614, 7112615, 7112616 via cif-deposit CGI script.	7112614.cif