Information card for entry 7210917

Structure parameters

• Formula: C16 H43 N11 O3 S4
• Calculated formula: C16 H43 N11 O3 S4
• 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: 10.0368 ± 0.0002 Å
• b: 7.6417 ± 0.00018 Å
• c: 18.6502 ± 0.0004 Å
• α: 90°
• β: 96.082 ± 0.002°
• γ: 90°
• Cell volume: 1422.39 ± 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0337
• Residual factor for significantly intense reflections: 0.0267
• Weighted residual factors for significantly intense reflections: 0.0618
• Weighted residual factors for all reflections included in the refinement: 0.0656
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No