Information card for entry 1504160

Structure parameters

• Formula: C46 H60 I2 N14 O13
• Calculated formula: C46 H60 I2 N14 O13
• SMILES: [I-].[I-].O=C1N2C3N(C(=O)N4C3N1CN1C(=O)N3C5N(C(=O)N(C15)C4)CN1C(=O)N4C5N(C(=O)N(C15)C3)Cc1ccccc1C4)Cc1c(cccc1)C2.[n+]1(ccc(cc1)/C=C/c1cc[n+](cc1)C)C.O.O.O.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: 14.5007 ± 0.0015 Å
• b: 13.3573 ± 0.0006 Å
• c: 27.3613 ± 0.0012 Å
• α: 90°
• β: 93.266 ± 0.007°
• γ: 90°
• Cell volume: 5291 ± 0.6 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0606
• Residual factor for significantly intense reflections: 0.0345
• Weighted residual factors for significantly intense reflections: 0.0846
• Weighted residual factors for all reflections included in the refinement: 0.1018
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No