Information card for entry 2209725

Structure parameters

• Chemical name: 1,3-Benzothiazol-2(3H)-one‒1,3-benzothiazole-2(3H)-thione (1/1)
• Formula: C14 H10 N2 O S3
• Calculated formula: C14 H10 N2 O S3
• SMILES: S1c2c(NC1=S)cccc2.S1c2c(NC1=O)cccc2
• Title of publication: 1,3-Benzothiazol-2(3<i>H</i>)-one‒1,3-benzothiazole-2(3<i>H</i>)-thione (1/1)
• Authors of publication: Wang, Gui-Xian; Zhang, Qi-Wei
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 8
• Pages of publication: o3168 - o3169
• a: 12.078 ± 0.005 Å
• b: 6.793 ± 0.003 Å
• c: 17.271 ± 0.007 Å
• α: 90°
• β: 96.82 ± 0.006°
• γ: 90°
• Cell volume: 1407 ± 1 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 5
• 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: 0.0656
• Residual factor for significantly intense reflections: 0.0489
• Weighted residual factors for significantly intense reflections: 0.1243
• Weighted residual factors for all reflections included in the refinement: 0.1338
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes