Information card for entry 2207862

Structure parameters

• Chemical name: N-(4-Methylpyrimidin-2-yl)di-1,2,3-benzothiadiazole-7-carboximide
• Formula: C19 H11 N7 O2 S2
• Calculated formula: C19 H11 N7 O2 S2
• SMILES: s1nnc2cccc(C(=O)N(c3nc(ccn3)C)C(=O)c3cccc4nnsc34)c12
• Title of publication: <i>N</i>-(4-Methylpyrimidin-2-yl)bis(1,2,3-benzothiadiazole-7-carbonyl)amine
• Authors of publication: Ying-Wei Ai; Yong-Gang Zhang; Feng-Li Liu; Hai-Bin Song; Zhi-Jin Fan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 1
• Pages of publication: o101 - o103
• a: 11.689 ± 0.003 Å
• b: 12.283 ± 0.003 Å
• c: 13.223 ± 0.003 Å
• α: 90°
• β: 95.771 ± 0.004°
• γ: 90°
• Cell volume: 1888.9 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0701
• Residual factor for significantly intense reflections: 0.0409
• Weighted residual factors for significantly intense reflections: 0.0924
• Weighted residual factors for all reflections included in the refinement: 0.1073
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes