Information card for entry 1571846

Structure parameters

• Chemical name: (2',6'-dimethoxy-[1,1'-biphenyl]-2-yl)methanol (absorbed in crystalline sponge)
• Formula: C39.88 H28.14 I6 N12 O0.78 Zn3
• Calculated formula: C39.8848 H28.1438 I5.9998 N12 O0.777 Zn2.9999
• 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: 34.5084 ± 0.0012 Å
• b: 14.9904 ± 0.0004 Å
• c: 31.4216 ± 0.0016 Å
• α: 90°
• β: 101.916 ± 0.004°
• γ: 90°
• Cell volume: 15904 ± 1.1 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: 0.1523
• Residual factor for significantly intense reflections: 0.1258
• Weighted residual factors for significantly intense reflections: 0.3841
• Weighted residual factors for all reflections included in the refinement: 0.406
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No