Information card for entry 7242215

Structure parameters

• Formula: C56 H48 Br4 N8 O4
• Calculated formula: C56 H48 Br4 N8 O4
• Title of publication: Guest-dependent single-crystal-to-single-crystal transformations in porous adamantane-bearing macrocycles
• Authors of publication: Hyodo, Tadashi; Tominaga, Masahide; Yamaguchi, Kentaro
• Journal of publication: CrystEngComm
• Year of publication: 2021
• Journal volume: 23
• Journal issue: 7
• Pages of publication: 1539 - 1543
• a: 7.6615 ± 0.0006 Å
• b: 14.1104 ± 0.0011 Å
• c: 22.4415 ± 0.0017 Å
• α: 90°
• β: 91.574 ± 0.002°
• γ: 90°
• Cell volume: 2425.2 ± 0.3 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: 0.0284
• Residual factor for significantly intense reflections: 0.0269
• Weighted residual factors for significantly intense reflections: 0.0749
• Weighted residual factors for all reflections included in the refinement: 0.076
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No