Information card for entry 4023491

Structure parameters

• Formula: C12 H20 N8 O4
• Calculated formula: C14 H20 N8 O4
• SMILES: C1(=O)N2C3C(N1C)N(C(=O)N3CN1C(=O)N(C3C1N(C(=O)N3C)C2)C)C
• Title of publication: Glycoluril Dimers Bearing Hydrogen Atoms on Their Convex Face and Their Self-Assembly in the Solid State
• Authors of publication: Marek Stancl; Marek Necas; Jan Taraba; Vladimir Sindelar
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2008
• Journal volume: 73
• Pages of publication: 4671 - 4675
• a: 11.238 ± 0.002 Å
• b: 16.985 ± 0.003 Å
• c: 4.1132 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 785.1 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 34
• Hermann-Mauguin space group symbol: P n n 2
• Hall space group symbol: P 2 -2n
• Residual factor for all reflections: 0.0849
• Residual factor for significantly intense reflections: 0.0617
• Weighted residual factors for significantly intense reflections: 0.1242
• Weighted residual factors for all reflections included in the refinement: 0.1336
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No