Information card for entry 4504139

Structure parameters

• Formula: C33 H39 N O4
• Calculated formula: C33 H39 N O4
• SMILES: O=C([O-])c1ccc(C)cc1.O[C@@H](c1ccccc1)[C@H]([NH3+])c1ccccc1.C(c1ccc([C@H](O)C)cc1)CC
• Title of publication: Role of the Relative Molecular Length of the Components in Ternary Inclusion Crystals in the Chiral Recognition and Assembly of Supramolecular Helical Architectures
• Authors of publication: Kodama, Koichi; Kobayashi, Yuka; Saigo, Kazuhiko
• Journal of publication: Crystal Growth & Design
• Year of publication: 2007
• Journal volume: 7
• Journal issue: 5
• Pages of publication: 935
• a: 13.72 ± 0.02 Å
• b: 5.605 ± 0.007 Å
• c: 18.35 ± 0.03 Å
• α: 90 ± 0.01°
• β: 105.995 ± 0.012°
• γ: 90 ± 0.01°
• Cell volume: 1356 ± 3 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.2617
• Residual factor for significantly intense reflections: 0.1483
• Weighted residual factors for significantly intense reflections: 0.3367
• Weighted residual factors for all reflections included in the refinement: 0.4386
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No