Information card for entry 2105480

Structure parameters

• Formula: C3 H8 N2 S
• Calculated formula: C3 H8 N2 S
• SMILES: CN(C(=S)N)C
• Title of publication: Methylthioureas and their morpholine and dioxane adducts; hydrogen-bonding patterns
• Authors of publication: Jones, Peter G.; Taouss, Christina; Teschmit, Nicole; Thomas, Lena
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 4
• Pages of publication: 405 - 413
• a: 6.15884 ± 0.00015 Å
• b: 11.5953 ± 0.0003 Å
• c: 14.639 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1045.42 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0316
• Residual factor for significantly intense reflections: 0.0256
• Weighted residual factors for significantly intense reflections: 0.06
• Weighted residual factors for all reflections included in the refinement: 0.0625
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes