Information card for entry 7150146

Structure parameters

• Formula: C37 H41 N3 O7
• Calculated formula: C37 H41 N3 O7
• SMILES: O1c2c3Cc4cccc(Cc5cccc(Cc6cccc(Cc2ccc3)c6O)c5OCC(=O)NCCNCCNC(=O)C1)c4O.OC
• Title of publication: Calix[4]azacrown and 4-aminophthalimide-appended calix[4]azacrown: synthesis, structure, complexation and fluorescence signaling behaviour.
• Authors of publication: Banthia, Sandip; Samanta, Anunay
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2005
• Journal volume: 3
• Journal issue: 8
• Pages of publication: 1428 - 1434
• a: 12.47 ± 0.008 Å
• b: 15.549 ± 0.008 Å
• c: 16.864 ± 0.003 Å
• α: 90°
• β: 98.63 ± 0.04°
• γ: 90°
• Cell volume: 3233 ± 3 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 4
• 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: 0.2698
• Residual factor for significantly intense reflections: 0.0654
• Weighted residual factors for significantly intense reflections: 0.0855
• Weighted residual factors for all reflections included in the refinement: 0.1298
• Goodness-of-fit parameter for all reflections included in the refinement: 0.96
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No