Information card for entry 1571840

Structure parameters

• Chemical name: (2',6'-dimethoxy-[1,1'-biphenyl]-2-yl)methanol (absorbed in crystalline sponge)
• Formula: C78.84 H55.3 I12 N24 O1.37 Zn6
• Calculated formula: C78.8445 H55.3008 I12 N24 O1.3689 Zn6
• 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: 31.4246 ± 0.0009 Å
• b: 14.9857 ± 0.0003 Å
• c: 34.4395 ± 0.0009 Å
• α: 90°
• β: 101.976 ± 0.003°
• γ: 90°
• Cell volume: 15865.2 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/n 1
• Hall space group symbol: -P 2yac
• Residual factor for all reflections: 0.1408
• Residual factor for significantly intense reflections: 0.0981
• Weighted residual factors for significantly intense reflections: 0.3081
• Weighted residual factors for all reflections included in the refinement: 0.3416
• 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