Information card for entry 2105484

Structure parameters

• Formula: C5 H12 N2 S
• Calculated formula: C5 H12 N2 S
• SMILES: CN(C(=S)N(C)C)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: 5.4621 ± 0.0002 Å
• b: 12.0353 ± 0.0004 Å
• c: 10.9309 ± 0.0004 Å
• α: 90°
• β: 95.641 ± 0.004°
• γ: 90°
• Cell volume: 715.1 ± 0.04 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0255
• Residual factor for significantly intense reflections: 0.0224
• Weighted residual factors for significantly intense reflections: 0.0577
• Weighted residual factors for all reflections included in the refinement: 0.0593
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes