Information card for entry 1569420

Structure parameters

• Common name: Phenyl Biaryl Alcohol-2-Fluorine (absorbed in crystalline sponge)
• Chemical name: 6-fluoro-2'-methyl-[1,1'-biphenyl]-2-ol (absorbed in crystalline sponge)
• Formula: C44.23 H30.91 F0.63 I6 N12 O0.63 Zn3
• Calculated formula: C44.229 H30.913 F0.633 I6.0014 N12 O0.633 Zn3.0007
• 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: 35.6889 ± 0.0007 Å
• b: 14.8458 ± 0.0002 Å
• c: 31.8064 ± 0.0006 Å
• α: 90°
• β: 103.685 ± 0.002°
• γ: 90°
• Cell volume: 16373.6 ± 0.5 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: 0.066
• Residual factor for significantly intense reflections: 0.0577
• Weighted residual factors for significantly intense reflections: 0.1849
• Weighted residual factors for all reflections included in the refinement: 0.1953
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No