Information card for entry 2207331

Structure parameters

• Chemical name: N-Phenyl-N'-(1,3-thiazol-2-yl)-1,2,3-benzothiadiazole-7-carboxamidine
• Formula: C16 H11 N5 S2
• Calculated formula: C16 H11 N5 S2
• SMILES: s1nnc2c1c(ccc2)/C(=N/c1sccn1)Nc1ccccc1
• Title of publication: <i>N</i>-Phenyl-<i>N</i>'-(1,3-thiazol-2-yl)-1,2,3-benzothiadiazole-7-carboxamidine
• Authors of publication: Li-Li Bao; Zhi-Jin Fan; Hai-Bin Song; Nie Kaisheng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 11
• Pages of publication: o3817 - o3818
• a: 8.6537 ± 0.0018 Å
• b: 8.8624 ± 0.0018 Å
• c: 10.474 ± 0.002 Å
• α: 81.713 ± 0.003°
• β: 74.134 ± 0.003°
• γ: 84.719 ± 0.003°
• Cell volume: 763.4 ± 0.3 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.05
• Residual factor for significantly intense reflections: 0.0358
• Weighted residual factors for significantly intense reflections: 0.0918
• Weighted residual factors for all reflections included in the refinement: 0.1033
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes