Information card for entry 7249303

Structure parameters

• Formula: C60 H60 Br4 N4 O8
• Calculated formula: C60 H60 Br4 N4 O8
• 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: 11.6223 ± 0.0018 Å
• b: 15.384 ± 0.002 Å
• c: 15.956 ± 0.003 Å
• α: 90°
• β: 109.037 ± 0.005°
• γ: 90°
• Cell volume: 2696.9 ± 0.7 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0342
• Residual factor for significantly intense reflections: 0.0328
• Weighted residual factors for significantly intense reflections: 0.091
• Weighted residual factors for all reflections included in the refinement: 0.0927
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No