Information card for entry 7240306

Structure parameters

• Formula: C64 H58.01 Cl5.97 N4 O12
• Calculated formula: C64.0064 H58.0128 Cl5.97 N4 O12.0032
• Title of publication: Co-Inclusion of cyclic ethers and chloroform by a macrocycle with benzophenone-3,3′,4,4′-tetracarboxylic diimide units
• Authors of publication: Tominaga, Masahide; Mizuno, Kosuke; Yamamoto, Haruka; Hyodo, Tadashi; Yamaguchi, Kentaro
• Journal of publication: CrystEngComm
• Year of publication: 2020
• a: 7.6781 ± 0.0005 Å
• b: 12.0451 ± 0.0008 Å
• c: 15.9522 ± 0.0011 Å
• α: 81.688 ± 0.003°
• β: 81.54 ± 0.003°
• γ: 79.019 ± 0.003°
• Cell volume: 1422.19 ± 0.17 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.111
• Residual factor for significantly intense reflections: 0.0868
• Weighted residual factors for significantly intense reflections: 0.2291
• Weighted residual factors for all reflections included in the refinement: 0.2485
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No