Information card for entry 1504162

Structure parameters

• Formula: C24 H38 N12 O10
• Calculated formula: C24 H38 N12 O10
• SMILES: O=C1N2C3N(C(=O)N4C3N1CN1C(=O)N3C5(N(C(=O)N(C15C)C4)CN1C(=O)N4C5N(C(=O)N(C15)C3)CCC4)C)CCC2.O.O.O.O
• Title of publication: Glycoluril trimers: selective synthesis and supramolecular properties.
• Authors of publication: Stancl, Marek; Hodan, Martin; Sindelar, Vladimir
• Journal of publication: Organic letters
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 18
• Pages of publication: 4184 - 4187
• a: 9.4511 ± 0.0002 Å
• b: 13.8492 ± 0.0004 Å
• c: 21.2892 ± 0.0005 Å
• α: 90°
• β: 99.131 ± 0.002°
• γ: 90°
• Cell volume: 2751.24 ± 0.12 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• 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: 0.0545
• Residual factor for significantly intense reflections: 0.0414
• Weighted residual factors for significantly intense reflections: 0.1099
• Weighted residual factors for all reflections included in the refinement: 0.1197
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No