Information card for entry 7210915

Structure parameters

• Formula: C5 H13 N3 O2
• Calculated formula: C5 H13 N3 O2
• SMILES: C(=O)(N)N.C1CNCCO1
• 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: 4.5847 ± 0.0003 Å
• b: 19.1307 ± 0.0016 Å
• c: 8.9047 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 781.02 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 57
• Hermann-Mauguin space group symbol: P b c m
• Hall space group symbol: -P 2c 2b
• Residual factor for all reflections: 0.0321
• Residual factor for significantly intense reflections: 0.03
• Weighted residual factors for significantly intense reflections: 0.0873
• Weighted residual factors for all reflections included in the refinement: 0.0892
• Goodness-of-fit parameter for all reflections included in the refinement: 1.101
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No