Information card for entry 7106702

Structure parameters

• Formula: C48 H49 N5 O12
• Calculated formula: C48 H49 N5 O12
• SMILES: C(COc1ccc(cc1)C(=O)Nc1ccc(OC)cc1)[NH+](CCOc1ccc(cc1)C(=O)Nc1ccc(OC)cc1)CCOc1ccc(cc1)C(=O)Nc1ccc(OC)cc1.N(=O)(=O)[O-]
• Title of publication: Dynamic Self-Assembly of Molecular Capsule via Solvent Polarity Controlled Reversible Binding of Nitrate Anion with C3 Symmetric tripodal Receptor
• Authors of publication: Ashutosh Sharan Singh; Shih Sheng Sun
• Journal of publication: Chem.Commun.
• Year of publication: 2011
• Journal volume: 47
• Pages of publication: 8563
• a: 15.716 ± 0.0005 Å
• b: 15.716 ± 0.0005 Å
• c: 11.449 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 2448.96 ± 0.15 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 4
• Space group number: 147
• Hermann-Mauguin space group symbol: P -3
• Hall space group symbol: -P 3
• Residual factor for all reflections: 0.2508
• Residual factor for significantly intense reflections: 0.1953
• Weighted residual factors for significantly intense reflections: 0.5241
• Weighted residual factors for all reflections included in the refinement: 0.5372
• Goodness-of-fit parameter for all reflections included in the refinement: 1.837
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No