Crystallography Open Database

Information card for entry 7158149

Preview

Coordinates	7158149.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H11 N3 S2
Calculated formula	C14 H11 N3 S2
SMILES	S1/C(SN=C1Nc1ccccc1)=N\c1ccccc1
Title of publication	A catalyst-free method for the synthesis of 1,4,2-dithiazoles from isothiocyanates and hydroxylamine triflic acid salts.
Authors of publication	An, Zhenyu; Wang, Ting; Liu, Yafeng; Ren, Yi; Yan, Rulong
Journal of publication	Organic & biomolecular chemistry
Year of publication	2021
Journal volume	19
Journal issue	28
Pages of publication	6206 - 6209
a	16.8782 ± 0.0003 Å
b	17.0499 ± 0.0003 Å
c	19.0329 ± 0.0004 Å
α	90°
β	99.6071 ± 0.0019°
γ	90°
Cell volume	5400.31 ± 0.18 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0459
Residual factor for significantly intense reflections	0.0376
Weighted residual factors for significantly intense reflections	0.0978
Weighted residual factors for all reflections included in the refinement	0.1059
Goodness-of-fit parameter for all reflections included in the refinement	1.052
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
295677 (current)	2024-10-30	Fixing Z values and formulae	7158149.cif
268914	2021-09-06	cif/ Updating files of 7158149 Original log message: Adding full bibliography for 7158149.cif.	7158149.cif
266672	2021-06-25	cif/ Adding structures of 7158149 via cif-deposit CGI script.	7158149.cif