Information card for entry 7210916

Structure parameters

• Formula: C5 H12 N2 O3
• Calculated formula: C5 H12 N2 O3
• SMILES: C(=O)(N)N.C1OCCOC1
• Title of publication: Packing principles for urea and thiourea solvates: structures of urea : morpholine (1 : 1), urea : 1,4-dioxane (1 : 1), thiourea : morpholine (4 : 3) and thiourea : 1,4-dioxane (4 : 1)
• Authors of publication: Taouss, Christina; Thomas, Lena; Jones, Peter G.
• Journal of publication: CrystEngComm
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 34
• Pages of publication: 6829
• a: 6.7949 ± 0.0005 Å
• b: 4.5234 ± 0.0003 Å
• c: 12.2711 ± 0.0009 Å
• α: 90°
• β: 95.701 ± 0.007°
• γ: 90°
• Cell volume: 375.3 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/c 1
• Hall space group symbol: -P 2yc
• Residual factor for all reflections: 0.0507
• Residual factor for significantly intense reflections: 0.0455
• Weighted residual factors for significantly intense reflections: 0.1251
• Weighted residual factors for all reflections included in the refinement: 0.1294
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No