Information card for entry 2220518

Structure parameters

• Chemical name: 4-Chloro-<i>N</i>-[<i>N</i>-(6-methyl-2-pyridyl)carbamothioyl]benzamide
• Formula: C14 H12 Cl N3 O S
• Calculated formula: C14 H12 Cl N3 O S
• SMILES: Clc1ccc(cc1)C(=O)NC(=S)Nc1nc(ccc1)C
• Title of publication: 4-Chloro-<i>N</i>-[<i>N</i>-(6-methyl-2-pyridyl)carbamothioyl]benzamide
• Authors of publication: Binzet, Gün; Emen, Fatih Mehmet; Flörke, Ulrich; Yeşilkaynak, Tuncay; Külcü, Nevzat; Arslan, Hakan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 1
• Pages of publication: o81 - o82
• a: 8.255 ± 0.003 Å
• b: 9.03 ± 0.003 Å
• c: 9.957 ± 0.003 Å
• α: 80.81 ± 0.007°
• β: 66.552 ± 0.007°
• γ: 87.269 ± 0.007°
• Cell volume: 672.1 ± 0.4 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1217
• Residual factor for significantly intense reflections: 0.0773
• Weighted residual factors for significantly intense reflections: 0.1928
• Weighted residual factors for all reflections included in the refinement: 0.2662
• Goodness-of-fit parameter for all reflections included in the refinement: 0.979
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes