Information card for entry 1571845

Structure parameters

• Chemical name: (2',6'-dimethoxy-[1,1'-biphenyl]-2-yl)methanol (absorbed in crystalline sponge)
• Formula: C122.16 H87.11 I18 N36 O2.83 Zn9
• Calculated formula: C122.162 H87.1056 I17.9996 N36 O2.8323 Zn8.9998
• 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: 77.257 ± 0.006 Å
• b: 15.0021 ± 0.0008 Å
• c: 41.5124 ± 0.0018 Å
• α: 90°
• β: 100.342 ± 0.005°
• γ: 90°
• Cell volume: 47332 ± 5 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: 0.1928
• Residual factor for significantly intense reflections: 0.1289
• Weighted residual factors for significantly intense reflections: 0.3878
• Weighted residual factors for all reflections included in the refinement: 0.446
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No