Information card for entry 1569421

Structure parameters

• Common name: Phenyl Biaryl Alcohol-2-Fluorine (absorbed in crystalline sponge)
• Chemical name: 5-fluoro-2'-methyl-[1,1'-biphenyl]-2-ol (absorbed in crystalline sponge)
• Formula: C48.16 H34.29 F0.94 I6 N12 O0.94 Zn3
• Calculated formula: C48.1654 H34.2938 F0.9358 I6.0018 N12 O0.9358 Zn3.0009
• Title of publication: A systematic study of the interplay between guest molecule structure and intermolecular interactions in crystalline sponges
• Authors of publication: Carroll, Robert C.; Harrowven, David C.; Pearce, James E.; Coles, Simon J.
• Journal of publication: IUCrJ
• Year of publication: 2023
• Journal volume: 10
• Journal issue: 4
• Pages of publication: 497 - 508
• a: 35.7099 ± 0.0002 Å
• b: 14.85945 ± 0.0001 Å
• c: 31.593 ± 0.00019 Å
• α: 90°
• β: 103.011 ± 0.0006°
• γ: 90°
• Cell volume: 16333.8 ± 0.18 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• 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: 0.0495
• Residual factor for significantly intense reflections: 0.0481
• Weighted residual factors for significantly intense reflections: 0.1533
• Weighted residual factors for all reflections included in the refinement: 0.155
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No