Information card for entry 7246279

Structure parameters

• Formula: C77 H84 N4 O13
• Calculated formula: C77 H84 N4 O13
• 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: 14.9566 ± 0.0014 Å
• b: 14.9948 ± 0.0014 Å
• c: 16.2793 ± 0.0015 Å
• α: 64.136 ± 0.003°
• β: 79.706 ± 0.003°
• γ: 76.944 ± 0.003°
• Cell volume: 3186.9 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0504
• Residual factor for significantly intense reflections: 0.0472
• Weighted residual factors for significantly intense reflections: 0.1182
• Weighted residual factors for all reflections included in the refinement: 0.1209
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No