Information card for entry 7243631

Structure parameters

• Formula: C55 H50 Br4 Cl6 N4 O4
• Calculated formula: C55 H50 Br4 Cl6 N4 O4
• 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: 10.6218 ± 0.0008 Å
• b: 11.3383 ± 0.0008 Å
• c: 12.3181 ± 0.0009 Å
• α: 68.588 ± 0.002°
• β: 88.724 ± 0.002°
• γ: 85.755 ± 0.002°
• Cell volume: 1377.31 ± 0.18 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0522
• Residual factor for significantly intense reflections: 0.0517
• Weighted residual factors for significantly intense reflections: 0.2067
• Weighted residual factors for all reflections included in the refinement: 0.2071
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No