Information card for entry 4504133

Structure parameters

• Formula: C29 H31 N O4
• Calculated formula: C29 H29 N O4
• SMILES: O[C@@H](c1ccccc1)C.O[C@H]([C@H]([NH3+])c1ccccc1)c1ccccc1.O=C([O-])c1ccccc1
• 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: 5.881 ± 0.004 Å
• b: 13.609 ± 0.008 Å
• c: 30.225 ± 0.018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2419 ± 3 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1713
• Residual factor for significantly intense reflections: 0.1171
• Weighted residual factors for significantly intense reflections: 0.2812
• Weighted residual factors for all reflections included in the refinement: 0.3487
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No