Information card for entry 7244675

Structure parameters

• Formula: C57.5 H49.5 Cl4.5 N4 O10
• Calculated formula: C57.5 H49.5 Cl4.5 N4 O10
• Title of publication: Structure analysis of inclusion crystals of diimide-based macrocycles with halocarbons
• Authors of publication: Tominaga, Masahide; Kondo, Sana; Hyodo, Tadashi; Kawahata, Masatoshi; Yamaguchi, Kentaro
• Journal of publication: CrystEngComm
• Year of publication: 2022
• a: 24.0138 ± 0.001 Å
• b: 7.958 ± 0.0003 Å
• c: 27.4313 ± 0.0012 Å
• α: 90°
• β: 98.369 ± 0.002°
• γ: 90°
• Cell volume: 5186.3 ± 0.4 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1018
• Residual factor for significantly intense reflections: 0.064
• Weighted residual factors for significantly intense reflections: 0.1633
• Weighted residual factors for all reflections included in the refinement: 0.1796
• 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: Yes
• Has Fobs: No