Information card for entry 2205244

Structure parameters

• Chemical name: 4-Phenyl-1-(propan-2-ylidene)thiosemicarbazide
• Formula: C10 H13 N3 S
• Calculated formula: C10 H13 N3 S
• SMILES: S=C(Nc1ccccc1)NN=C(C)C
• Title of publication: 4-Phenyl-1-(propan-2-ylidene)thiosemicarbazide
• Authors of publication: Fangfang Jian; Zhengshuai Bai; Hailian Xiao; Kai Li
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 3
• Pages of publication: o653 - o654
• a: 9.066 ± 0.0018 Å
• b: 10.283 ± 0.002 Å
• c: 11.889 ± 0.002 Å
• α: 90°
• β: 99.07 ± 0.03°
• γ: 90°
• Cell volume: 1094.5 ± 0.4 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.0482
• Residual factor for significantly intense reflections: 0.0373
• Weighted residual factors for significantly intense reflections: 0.1105
• Weighted residual factors for all reflections included in the refinement: 0.1185
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes