Information card for entry 7246277

Structure parameters

• Formula: C47 H46 N4 O9
• Calculated formula: C47 H46 N4 O9
• SMILES: C123CC4CC(CC(C1)(C4)CN1C(=O)c4cc5C(=O)N(C(=O)c5cc4C1=O)CC14CC5CC(CC(C1)(C5)CN1C(=O)c5cc6C(=O)N(C(=O)c6cc5C1=O)C3)C4)C2.CC(=O)C
• 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: 17.323 ± 0.002 Å
• b: 12.978 ± 0.0015 Å
• c: 18.983 ± 0.002 Å
• α: 90°
• β: 105.428 ± 0.006°
• γ: 90°
• Cell volume: 4113.9 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0496
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for significantly intense reflections: 0.0977
• Weighted residual factors for all reflections included in the refinement: 0.1034
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No