Information card for entry 2105479

Structure parameters

• Formula: C2 H6 N2 S
• Calculated formula: C2 H6 N2 S
• SMILES: CNC(=S)N
• 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: 7.6615 ± 0.0007 Å
• b: 7.6945 ± 0.0006 Å
• c: 8.0283 ± 0.0006 Å
• α: 78.182 ± 0.007°
• β: 73.785 ± 0.007°
• γ: 81.448 ± 0.007°
• Cell volume: 442.71 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.028
• Residual factor for significantly intense reflections: 0.0233
• Weighted residual factors for significantly intense reflections: 0.0563
• Weighted residual factors for all reflections included in the refinement: 0.0586
• Goodness-of-fit parameter for all reflections included in the refinement: 1.104
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes