Information card for entry 2205082

Structure parameters

• Chemical name: 7-Amino-1H-3,1-benzothiazine-2,4-dithione
• Formula: C8 H6 N2 S3
• Calculated formula: C8 H6 N2 S3
• SMILES: S1C(=S)Nc2c(C1=S)ccc(c2)N
• Title of publication: 7-Amino-1<i>H</i>-3,1-benzothiazine-2,4-dithione
• Authors of publication: Yu, Yun; Zhong, Hui-Ping; Yang, Kai-Bin; Huang, Rong-Bin; Zheng, Lan-Sun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 2
• Pages of publication: o387 - o388
• a: 3.9117 ± 0.0009 Å
• b: 17.232 ± 0.004 Å
• c: 13.686 ± 0.003 Å
• α: 90°
• β: 97.116 ± 0.004°
• γ: 90°
• Cell volume: 915.4 ± 0.4 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 298 ± 2 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: 0.0665
• Residual factor for significantly intense reflections: 0.0589
• Weighted residual factors for significantly intense reflections: 0.1547
• Weighted residual factors for all reflections included in the refinement: 0.1602
• Goodness-of-fit parameter for all reflections included in the refinement: 1.136
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes