Information card for entry 2213641

Structure parameters

• Chemical name: 4-Methyl-N-phenylpiperazine-1-carbothioamide
• Formula: C12 H17 N3 S
• Calculated formula: C12 H17 N3 S
• SMILES: S=C(Nc1ccccc1)N1CCN(CC1)C
• Title of publication: 4-Methyl-<i>N</i>-phenylpiperazine-1-carbothioamide
• Authors of publication: Huan-Mei Guo
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 6
• Pages of publication: o2781 - o2781
• a: 12.615 ± 0.003 Å
• b: 9.564 ± 0.003 Å
• c: 21.792 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2629.2 ± 1.3 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0882
• Residual factor for significantly intense reflections: 0.0396
• Weighted residual factors for significantly intense reflections: 0.0938
• Weighted residual factors for all reflections included in the refinement: 0.1127
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes