Information card for entry 1571837

Structure parameters

• Chemical name: (2',6'-dimethoxy-[1,1'-biphenyl]-2-yl)methanol (absorbed in crystalline sponge)
• Formula: C122.39 H90.76 I18 N36 O2.14 Zn9
• Calculated formula: C122.389 H90.7644 I18.0002 N36 O2.1456 Zn9.0001
• Title of publication: Statistical optimization of guest uptake in crystalline sponges: grading structural outcomes.
• Authors of publication: Carroll, Robert C.; Coles, Simon J.
• Journal of publication: IUCrJ
• Year of publication: 2024
• Journal volume: 11
• Journal issue: 4
• a: 78.142 ± 0.004 Å
• b: 14.9754 ± 0.0002 Å
• c: 41.6691 ± 0.0013 Å
• α: 90°
• β: 99.702 ± 0.004°
• γ: 90°
• Cell volume: 48064 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1697
• Residual factor for significantly intense reflections: 0.1401
• Weighted residual factors for significantly intense reflections: 0.3562
• Weighted residual factors for all reflections included in the refinement: 0.3743
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Diffraction radiation X-ray symbol: K-L~3~
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No