Information card for entry 1571852

Structure parameters

• Chemical name: (2',6'-dimethoxy-[1,1'-biphenyl]-2-yl)methanol (absorbed in crystalline sponge)
• Formula: C116 H81.63 I18 N36 O1.37 Zn9
• Calculated formula: C116 H81.6268 I18 N36 O1.3656 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: 77.629 ± 0.003 Å
• b: 15.0298 ± 0.0004 Å
• c: 41.5537 ± 0.0014 Å
• α: 90°
• β: 100.445 ± 0.003°
• γ: 90°
• Cell volume: 47679 ± 3 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 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: 0.2313
• Residual factor for significantly intense reflections: 0.1606
• Weighted residual factors for significantly intense reflections: 0.4665
• Weighted residual factors for all reflections included in the refinement: 0.527
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No