Information card for entry 4504144

Structure parameters

• Formula: C33 H39 N O4
• Calculated formula: C33 H39 N O4
• SMILES: [O-]C(=O)c1ccc(cc1)CCC.O[C@H](c1ccc(cc1)C)C.O[C@H]([C@H]([NH3+])c1ccccc1)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: 13.519 ± 0.01 Å
• b: 6.014 ± 0.004 Å
• c: 17.972 ± 0.013 Å
• α: 90 ± 0.003°
• β: 109.965 ± 0.003°
• γ: 90 ± 0.003°
• Cell volume: 1373.4 ± 1.7 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: 0.0954
• Residual factor for significantly intense reflections: 0.0664
• Weighted residual factors for significantly intense reflections: 0.1455
• Weighted residual factors for all reflections included in the refinement: 0.18
• Goodness-of-fit parameter for all reflections included in the refinement: 1.145
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No