Information card for entry 1569414

Structure parameters

• Common name: Benzyl Biaryl Alcohol-3-Methyl (absorbed in crystalline sponge)
• Chemical name: (2',6,6'-trimethyl-[1,1'-biphenyl]-2-yl)methanol (absorbed in crystalline sponge)
• Formula: C53.17 H48.75 I6.01 N12 O0.62 Zn3.01
• Calculated formula: C53.1649 H48.7479 I6.014 N12 O0.61485 Zn3.007
• 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: 14.8189 ± 0.0003 Å
• b: 19.1026 ± 0.0003 Å
• c: 31.814 ± 0.0004 Å
• α: 101.557 ± 0.001°
• β: 92.34 ± 0.002°
• γ: 110.826 ± 0.002°
• Cell volume: 8184.8 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0772
• Residual factor for significantly intense reflections: 0.0644
• Weighted residual factors for significantly intense reflections: 0.2018
• Weighted residual factors for all reflections included in the refinement: 0.2161
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No