Information card for entry 7243633

Structure parameters

• Formula: C68 H76 Br4 N4 O12
• Calculated formula: C68 H76 Br4 N4 O12
• Title of publication: Dynamic behavior of macrocycle-based organic frameworks in single-crystal to single-crystal guest exchanges
• Authors of publication: Tominaga, Masahide; Shinkawa, Shoyo; Hyodo, Tadashi; Yamaguchi, Kentaro
• Journal of publication: CrystEngComm
• Year of publication: 2021
• Journal volume: 23
• Journal issue: 40
• Pages of publication: 7039 - 7043
• a: 11.3807 ± 0.0008 Å
• b: 11.6442 ± 0.0008 Å
• c: 13.1925 ± 0.0009 Å
• α: 83.978 ± 0.003°
• β: 66.041 ± 0.003°
• γ: 86.807 ± 0.003°
• Cell volume: 1588.64 ± 0.19 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: 0.0458
• Residual factor for significantly intense reflections: 0.0378
• Weighted residual factors for significantly intense reflections: 0.0939
• Weighted residual factors for all reflections included in the refinement: 0.0976
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No