Information card for entry 8105530

Structure parameters

• Chemical name: N-phenyl-2-(propan-2-ylidene)hydrazine-1-carbothioamide
• Formula: C10 H13 N3 S
• Calculated formula: C10 H13 N3 S
• SMILES: S=C(Nc1ccccc1)NN=C(C)C
• Title of publication: Crystal structure of N-phenyl-2-(propan-2-ylidene)hydrazine-1-carbothioamide, C10H13N3S
• Authors of publication: Hussien, Nasry Jassim; Yusoff, Siti Fairus M.; Al-Jeboori, Mohamad J.; Farina, Yang; Abosadiya, Hamza M.; Yousif, Enaam I.; Ahmed, Riyadh M.
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2018
• Journal volume: 234
• Journal issue: 1
• Pages of publication: 31 - 32
• a: 12.2265 ± 0.0007 Å
• b: 7.6323 ± 0.0005 Å
• c: 11.6491 ± 0.0006 Å
• α: 90°
• β: 102.637 ± 0.002°
• γ: 90°
• Cell volume: 1060.72 ± 0.11 ų
• Cell temperature: 301 ± 2 K
• Ambient diffraction temperature: 301 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0611
• Residual factor for significantly intense reflections: 0.0448
• Weighted residual factors for significantly intense reflections: 0.1081
• Weighted residual factors for all reflections included in the refinement: 0.1211
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No