Information card for entry 2105329

Structure parameters

• Chemical name: 1,3-dimethylurea
• Formula: C3 H8 N2 O
• Calculated formula: C3 H8 N2 O
• SMILES: CNC(=O)NC
• Title of publication: Thermodynamic and structural relationships between the two polymorphs of 1,3-dimethylurea
• Authors of publication: Näther, Christian; Döring, Cindy; Jess, Inke; Jones, Peter G.; Taouss, Christina
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 1
• Pages of publication: 70 - 76
• a: 10.8522 ± 0.0006 Å
• b: 4.9102 ± 0.0003 Å
• c: 4.5766 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 243.87 ± 0.03 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.029
• Residual factor for significantly intense reflections: 0.0288
• Weighted residual factors for significantly intense reflections: 0.0768
• Weighted residual factors for all reflections included in the refinement: 0.0771
• Goodness-of-fit parameter for all reflections included in the refinement: 1.144
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes