Information card for entry 7210918

Structure parameters

• Formula: C8 H24 N8 O2 S4
• Calculated formula: C8 H24 N8 O2 S4
• SMILES: C(=S)(N)N.C1OCCOC1.C(=S)(N)N.C(=S)(N)N.C(=S)(N)N
• 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: 9.4441 ± 0.0003 Å
• b: 7.1099 ± 0.0002 Å
• c: 13.7207 ± 0.0004 Å
• α: 90°
• β: 94.022 ± 0.003°
• γ: 90°
• Cell volume: 919.03 ± 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.038
• Residual factor for significantly intense reflections: 0.028
• Weighted residual factors for significantly intense reflections: 0.0578
• Weighted residual factors for all reflections included in the refinement: 0.0607
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No