Information card for entry 7246278

Structure parameters

• Formula: C54 H48 Cl4 N4 O8
• Calculated formula: C54 H48 Cl4 N4 O8
• SMILES: C123CC4(CC(C1)CC(C4)C2)CN1C(=O)c2ccc4C(=O)N(CC56CC7(CN8C(=O)c9ccc%10C(=O)N(C3)C(=O)c3ccc(C8=O)c9c%103)CC(C5)CC(C7)C6)C(=O)c3ccc(C1=O)c2c43.C(Cl)Cl.C(Cl)Cl
• Title of publication: Orientation of carbonyl groups in inclusion crystals formed from ketones with aromatic diimide-based macrocycles
• Authors of publication: Tominaga, Masahide; Nanbara, Sakito; Hyodo, Tadashi; Kawahata, Masatoshi; Yamaguchi, Kentaro
• Journal of publication: CrystEngComm
• Year of publication: 2023
• Journal volume: 25
• Journal issue: 8
• Pages of publication: 1295 - 1300
• a: 15.5518 ± 0.0011 Å
• b: 18.9095 ± 0.0014 Å
• c: 16.7038 ± 0.0012 Å
• α: 90°
• β: 108.49 ± 0.002°
• γ: 90°
• Cell volume: 4658.6 ± 0.6 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: 0.0355
• Residual factor for significantly intense reflections: 0.0344
• Weighted residual factors for significantly intense reflections: 0.0936
• Weighted residual factors for all reflections included in the refinement: 0.0945
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No