Information card for entry 1571818

Structure parameters

• Chemical name: (2',6'dimethoxy-[1,1'-biphenyl]-2-yl)methanol
• Formula: C15 H16 O3
• Calculated formula: C15 H16 O3
• 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: 23.913 ± 0.002 Å
• b: 7.635 ± 0.0007 Å
• c: 27.048 ± 0.002 Å
• α: 90°
• β: 93.244 ± 0.007°
• γ: 90°
• Cell volume: 4930.4 ± 0.7 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.1524
• Residual factor for significantly intense reflections: 0.0797
• Weighted residual factors for significantly intense reflections: 0.2118
• Weighted residual factors for all reflections included in the refinement: 0.2463
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No