Information card for entry 2213767

Structure parameters

• Chemical name: Methyl <i>N</i>-(4-chlorophenyl)-<i>N</i>'-cyanocarbamimidothioate
• Formula: C9 H8 Cl N3 S
• Calculated formula: C9 H8 Cl N3 S
• SMILES: Clc1ccc(N\C(=N\C#N)SC)cc1
• Title of publication: Methyl <i>N</i>-(4-chlorophenyl)-<i>N</i>'-cyanocarbamimidothioate
• Authors of publication: Lu, Yin-Xiang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 6
• Pages of publication: o3018
• a: 38.708 ± 0.017 Å
• b: 7.16 ± 0.003 Å
• c: 7.407 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2052.8 ± 1.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0677
• Residual factor for significantly intense reflections: 0.0578
• Weighted residual factors for significantly intense reflections: 0.1284
• Weighted residual factors for all reflections included in the refinement: 0.1315
• Goodness-of-fit parameter for all reflections included in the refinement: 1.245
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes