Information card for entry 7246281

Structure parameters

• Formula: C74 H88 N4 O14
• Calculated formula: C74 H88 N4 O14
• 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: 28.327 ± 0.003 Å
• b: 14.6276 ± 0.0017 Å
• c: 30.858 ± 0.004 Å
• α: 90°
• β: 93.076 ± 0.007°
• γ: 90°
• Cell volume: 12768 ± 3 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0813
• Residual factor for significantly intense reflections: 0.0728
• Weighted residual factors for significantly intense reflections: 0.165
• Weighted residual factors for all reflections included in the refinement: 0.1688
• Goodness-of-fit parameter for all reflections included in the refinement: 1.201
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No