Information card for entry 1571851

Structure parameters

• Chemical name: (2',6'-dimethoxy-[1,1'-biphenyl]-2-yl)methanol (absorbed in crystalline sponge)
• Formula: C39.49 H27.72 I6 N12 O0.7 Zn3
• Calculated formula: C39.486 H27.7184 I6 N12 O0.6972 Zn3
• 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: 34.4145 ± 0.0009 Å
• b: 14.9918 ± 0.0003 Å
• c: 31.0574 ± 0.001 Å
• α: 90°
• β: 101.744 ± 0.002°
• γ: 90°
• Cell volume: 15688.2 ± 0.7 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: 0.1173
• Residual factor for significantly intense reflections: 0.0933
• Weighted residual factors for significantly intense reflections: 0.3037
• Weighted residual factors for all reflections included in the refinement: 0.3307
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No