Information card for entry 7246280

Structure parameters

• Formula: C51.3 H50.4 Cl2 N4 O12.2
• Calculated formula: C51.3 H50.4 Cl2 N4 O12.2
• 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: 25.162 ± 0.004 Å
• b: 13.623 ± 0.002 Å
• c: 14.286 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4897 ± 1.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 63
• Hermann-Mauguin space group symbol: C m c m
• Hall space group symbol: -C 2c 2
• Residual factor for all reflections: 0.1376
• Residual factor for significantly intense reflections: 0.1359
• Weighted residual factors for significantly intense reflections: 0.4382
• Weighted residual factors for all reflections included in the refinement: 0.4501
• Goodness-of-fit parameter for all reflections included in the refinement: 2.492
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No