Information card for entry 1571842

Structure parameters

• Chemical name: (2',6'-dimethoxy-[1,1'-biphenyl]-2-yl)methanol (absorbed in crystalline sponge)
• Formula: C129.97 H101.68 I18 N36 O3.06 Zn9
• Calculated formula: C129.965 H101.676 I18 N36 O3.0546 Zn9
• 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: 78.5587 ± 0.0018 Å
• b: 14.9697 ± 0.0002 Å
• c: 41.6779 ± 0.0006 Å
• α: 90°
• β: 100.259 ± 0.002°
• γ: 90°
• Cell volume: 48229.6 ± 1.5 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: 0.0943
• Residual factor for significantly intense reflections: 0.07
• Weighted residual factors for significantly intense reflections: 0.2201
• Weighted residual factors for all reflections included in the refinement: 0.2396
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No