Information card for entry 2207122

Structure parameters

• Chemical name: Acetone 4-phenylthiosemicarbazone
• Formula: C10 H13 N3 S
• Calculated formula: C10 H13 N3 S
• SMILES: S=C(Nc1ccccc1)NN=C(C)C
• Title of publication: Acetone 4-phenylthiosemicarbazone
• Authors of publication: Venkatraman, Ramaiyer; Swesi, Abdurazak T.; Bohari M. Yamin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 11
• Pages of publication: o3914 - o3916
• a: 12.225 ± 0.003 Å
• b: 7.618 ± 0.002 Å
• c: 11.639 ± 0.003 Å
• α: 90°
• β: 102.66 ± 0.004°
• γ: 90°
• Cell volume: 1057.6 ± 0.5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.047
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.12
• Weighted residual factors for all reflections included in the refinement: 0.123
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes