Crystallography Open Database

Information card for entry 7160415

Preview

Coordinates	7160415.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H10 N2 S
Calculated formula	C13 H10 N2 S
Title of publication	Base-controlled regioselectivity <i>via</i> distinct mechanisms during C-H thionation of azinium salts with elemental sulfur.
Authors of publication	Kositova, Olga A.; Bugaenko, Dmitry I.; Goncharenko, Victoria E.; Nechaev, Mikhail S.; Karchava, Alexander V.
Journal of publication	Organic & biomolecular chemistry
Year of publication	2025
Journal volume	23
Journal issue	15
Pages of publication	3547 - 3552
a	10.7446 ± 0.0007 Å
b	14.6012 ± 0.0009 Å
c	7.0569 ± 0.0006 Å
α	90°
β	108.194 ± 0.003°
γ	90°
Cell volume	1051.76 ± 0.13 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 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 all reflections	0.0597
Residual factor for significantly intense reflections	0.0478
Weighted residual factors for significantly intense reflections	0.1257
Weighted residual factors for all reflections included in the refinement	0.1341
Goodness-of-fit parameter for all reflections included in the refinement	1.038
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
301153 (current)	2025-07-06	cif/ Updating files of 7160414, 7160415, 7160416, 7160417, 7160418 Original log message: Adding full bibliography for 7160414--7160418.cif.	7160415.cif
298458	2025-03-15	cif/ Adding structures of 7160415, 7160416, 7160417, 7160418 via cif-deposit CGI script.	7160415.cif