Information card for entry 2241551

Structure parameters

• Chemical name: <i>N</i>-[(Methylsulfanyl)carbonyl]urea
• Formula: C3 H6 N2 O2 S
• Calculated formula: C3 H6 N2 O2 S
• SMILES: S(C(=O)NC(=O)N)C
• Title of publication: Crystal structure of <i>N</i>-[(methylsulfanyl)carbonyl]urea
• Authors of publication: Diop, Mouhamadou Birame; Diop, Libasse; Oliver, Allen G.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 3
• Pages of publication: 325 - 327
• a: 9.9388 ± 0.0013 Å
• b: 5.0999 ± 0.0006 Å
• c: 10.6755 ± 0.0014 Å
• α: 90°
• β: 94.136 ± 0.004°
• γ: 90°
• Cell volume: 539.7 ± 0.12 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• 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: 0.035
• Residual factor for significantly intense reflections: 0.0309
• Weighted residual factors for significantly intense reflections: 0.0811
• Weighted residual factors for all reflections included in the refinement: 0.0835
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes