Information card for entry 2207481

Structure parameters

• Chemical name: N-(1-Cyanocyclohexyl)-1,2,3-benzothiadiazole-7-carboxamide
• Formula: C14 H14 N4 O S
• Calculated formula: C14 H14 N4 O S
• SMILES: s1nnc2c1c(ccc2)C(=O)NC1(CCCCC1)C#N
• Title of publication: <i>N</i>-(1-Cyanocyclohexyl)-1,2,3-benzothiadiazole-7-carboxamide
• Authors of publication: Feng-Li Liu; Zhi-Jin Fan; Hai-Bin Song; Xiu-Feng Liu; Yong-Gang Zhang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 12
• Pages of publication: o4054 - o4055
• a: 11.0871 ± 0.0017 Å
• b: 11.8713 ± 0.0019 Å
• c: 12.0846 ± 0.0019 Å
• α: 117.308 ± 0.004°
• β: 96.217 ± 0.006°
• γ: 100.195 ± 0.005°
• Cell volume: 1357.9 ± 0.4 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0607
• Residual factor for significantly intense reflections: 0.0391
• Weighted residual factors for significantly intense reflections: 0.0902
• Weighted residual factors for all reflections included in the refinement: 0.1031
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes