Information card for entry 2010600

Structure parameters

• Formula: C5 H11 N3 S
• Calculated formula: C5 H11 N3 S
• SMILES: S=C(N\N=C(C)\C)NC
• Title of publication: Acetone-4-methylthiosemicarbazone at 220K
• Authors of publication: Parsons, Simon; Smith, Andrew G.; Tasker, Peter A.; White, David J.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2000
• Journal volume: 56
• Journal issue: 2
• Pages of publication: 237 - 238
• a: 7.067 ± 0.004 Å
• b: 9.783 ± 0.005 Å
• c: 11.44 ± 0.006 Å
• α: 90°
• β: 103.43 ± 0.03°
• γ: 90°
• Cell volume: 769.3 ± 0.7 ų
• Cell temperature: 220 ± 2 K
• Ambient diffraction temperature: 220 ± 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: 0.0495
• Residual factor for significantly intense reflections: 0.0431
• Weighted residual factors for all reflections included in the refinement: 0.1221
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes