Information card for entry 2105481

Structure parameters

• Formula: C6 H15 N3 O S
• Calculated formula: C6 H15 N3 O S
• SMILES: C1CNCCO1.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: 6.56953 ± 0.00019 Å
• b: 8.7346 ± 0.0003 Å
• c: 16.2322 ± 0.0005 Å
• α: 90°
• β: 96.964 ± 0.003°
• γ: 90°
• Cell volume: 924.57 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0288
• Residual factor for significantly intense reflections: 0.0246
• Weighted residual factors for significantly intense reflections: 0.0624
• Weighted residual factors for all reflections included in the refinement: 0.0648
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes