Information card for entry 2011650

Structure parameters

• Chemical name: 4-(Phenyl)thiosemicarbazide
• Formula: C7 H9 N3 S
• Calculated formula: C7 H9 N3 S
• SMILES: NNC(=S)Nc1ccccc1
• Title of publication: Redetermination of 4-(phenyl)thiosemicarbazide
• Authors of publication: Lynch, Daniel E.; McClenaghan, Ian
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2000
• Journal volume: 56
• Journal issue: 12
• Pages of publication: e587 - e587
• a: 11.9231 ± 0.0007 Å
• b: 5.4888 ± 0.0003 Å
• c: 12.3788 ± 0.0008 Å
• α: 90°
• β: 91.527 ± 0.003°
• γ: 90°
• Cell volume: 809.82 ± 0.08 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.052
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for all reflections included in the refinement: 0.132
• Goodness-of-fit parameter for all reflections included in the refinement: 1.13
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes