Information card for entry 7160415

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 ų
• 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 Fobs: No