Information card for entry 7244677

Structure parameters

• Formula: C45 H43 I N4 O8
• Calculated formula: C45 H43 I N4 O8
• SMILES: C123CC4(CC(C1)CC(C2)C4)CN1C(=O)c2cc4C(=O)N(CC56CC7(CC(C5)CC(C7)C6)CN5C(=O)c6cc7C(=O)N(C3)C(=O)c7cc6C5=O)C(=O)c4cc2C1=O.CI
• Title of publication: Structure analysis of inclusion crystals of diimide-based macrocycles with halocarbons
• Authors of publication: Tominaga, Masahide; Kondo, Sana; Hyodo, Tadashi; Kawahata, Masatoshi; Yamaguchi, Kentaro
• Journal of publication: CrystEngComm
• Year of publication: 2022
• a: 18.087 ± 0.003 Å
• b: 16.027 ± 0.003 Å
• c: 16.477 ± 0.003 Å
• α: 90°
• β: 106.124 ± 0.004°
• γ: 90°
• Cell volume: 4588.5 ± 1.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0489
• Residual factor for significantly intense reflections: 0.0448
• Weighted residual factors for significantly intense reflections: 0.1505
• Weighted residual factors for all reflections included in the refinement: 0.1586
• Goodness-of-fit parameter for all reflections included in the refinement: 1.095
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No