Information card for entry 7249302

Structure parameters

• Formula: C60.84 H58.15 Br4 N4 O9.3
• Calculated formula: C60.84 H58.144 Br4 N4 O9.304
• Title of publication: Dimeric structures of ketones and esters in porous adaptive crystals of adamantane-containing macrocycle
• Authors of publication: Shinkawa, Shoyo; Kawahata, Masatoshi; Yamaguchi, Kentaro; Tominaga, Masahide
• Journal of publication: CrystEngComm
• Year of publication: 2024
• a: 10.7974 ± 0.0015 Å
• b: 11.3923 ± 0.0016 Å
• c: 12.1371 ± 0.0017 Å
• α: 67.421 ± 0.004°
• β: 88.195 ± 0.005°
• γ: 85.102 ± 0.004°
• Cell volume: 1373.5 ± 0.3 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: 0.0574
• Residual factor for significantly intense reflections: 0.055
• Weighted residual factors for significantly intense reflections: 0.1591
• Weighted residual factors for all reflections included in the refinement: 0.161
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No