Information card for entry 1516355

Structure parameters

• Common name: 1,3-dimethylurea
• Chemical name: 1,3-dimethylurea
• Formula: C3 H8 N2 O
• Calculated formula: C3 H8 N2 O
• SMILES: CNC(=O)NC
• Title of publication: A new polymorph of N,N'-dimethylurea characterized by X-ray diffraction and first-principles lattice dynamics calculations.
• Authors of publication: Martins, David M. S.; Spanswick, Christopher K.; Middlemiss, Derek S.; Abbas, Nasir; Pulham, Colin R.; Morrison, Carole A.
• Journal of publication: The journal of physical chemistry. A
• Year of publication: 2009
• Journal volume: 113
• Journal issue: 20
• Pages of publication: 5998 - 6003
• a: 4.979 ± 0.001 Å
• b: 10.775 ± 0.002 Å
• c: 4.5764 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 245.52 ± 0.08 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.047
• Residual factor for significantly intense reflections: 0.0362
• Weighted residual factors for all reflections: 0.0919
• Weighted residual factors for significantly intense reflections: 0.0892
• Weighted residual factors for all reflections included in the refinement: 0.0919
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0036
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No