Information card for entry 2215450

Structure parameters

• Chemical name: 2-Methyl-3-thiosemicarbazide
• Formula: C2 H7 N3 S
• Calculated formula: C2 H7 N3 S
• SMILES: S=C(N(N)C)N
• Title of publication: 2-Methyl-3-thiosemicarbazide
• Authors of publication: Valdés-Martínez, Jesús; Toscano, Rubén A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 10
• Pages of publication: o4082 - o4082
• a: 8.606 ± 0.002 Å
• b: 5.94 ± 0.001 Å
• c: 9.843 ± 0.002 Å
• α: 90°
• β: 98.641 ± 0.003°
• γ: 90°
• Cell volume: 497.46 ± 0.17 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0433
• Residual factor for significantly intense reflections: 0.0373
• Weighted residual factors for significantly intense reflections: 0.0851
• Weighted residual factors for all reflections included in the refinement: 0.0877
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes