Information card for entry 7249299

Structure parameters

• Formula: C62 H60 Br4 N4 O8
• Calculated formula: C62 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: 11.3262 ± 0.0017 Å
• b: 15.883 ± 0.002 Å
• c: 16.168 ± 0.002 Å
• α: 90°
• β: 109.122 ± 0.006°
• γ: 90°
• Cell volume: 2748 ± 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0369
• Residual factor for significantly intense reflections: 0.0345
• Weighted residual factors for significantly intense reflections: 0.0924
• Weighted residual factors for all reflections included in the refinement: 0.0945
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No