Information card for entry 4026981

Structure parameters

• Formula: C45 H39 I3 N5 O9
• Calculated formula: C45 H39 I3 N5 O9
• SMILES: C(COc1ccc(cc1)C(=O)Nc1ccc(I)cc1)N(CCOc1ccc(cc1)C(=O)Nc1ccc(I)cc1)CCOc1ccc(cc1)C(=O)Nc1ccc(I)cc1.N(=O)(=O)[O-]
• Title of publication: Recognition, Encapsulation, and Selective Fluorescence Sensing of Nitrate Anion by Neutral C3-Symmetric Tripodal Podands Bearing Amide Functionality
• Authors of publication: Ashutosh S. Singh; Shih-Sheng Sun
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 1880 - 1890
• a: 15.4491 ± 0.0018 Å
• b: 15.4491 ± 0.0018 Å
• c: 11.464 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 2369.6 ± 0.7 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• Space group number: 147
• Hermann-Mauguin space group symbol: P -3
• Hall space group symbol: -P 3
• Residual factor for all reflections: 0.0813
• Residual factor for significantly intense reflections: 0.0489
• Weighted residual factors for significantly intense reflections: 0.1308
• Weighted residual factors for all reflections included in the refinement: 0.1484
• Goodness-of-fit parameter for all reflections included in the refinement: 0.839
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No