Information card for entry 7245460

Structure parameters

• Formula: C56 H54 Cl4 N4 O5
• Calculated formula: C56 H54 Cl4 N4 O5
• Title of publication: Water adsorption in porous organic crystals of adamantane-bearing macrocycles
• Authors of publication: Tominaga, Masahide; Hyodo, Tadashi; Mizuno, Kosuke; Kawahata, Masatoshi; Yamaguchi, Kentaro
• Journal of publication: CrystEngComm
• Year of publication: 2022
• a: 16.326 ± 0.002 Å
• b: 7.0749 ± 0.0009 Å
• c: 23.55 ± 0.003 Å
• α: 90°
• β: 105.465 ± 0.003°
• γ: 90°
• Cell volume: 2621.7 ± 0.6 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: 0.0716
• Residual factor for significantly intense reflections: 0.064
• Weighted residual factors for significantly intense reflections: 0.2289
• Weighted residual factors for all reflections included in the refinement: 0.2478
• Goodness-of-fit parameter for all reflections included in the refinement: 1.267
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No