Information card for entry 1569412

Structure parameters

• Common name: Benzyl Biaryl Alcohol-9-Methyl (absorbed in crystalline sponge)
• Chemical name: (2',3',6'-trimethyl-[1,1'-biphenyl]-2-yl)methanol (absorbed in crystalline sponge)
• Formula: C53.14 H44.05 I6 N12 O1.01 Zn3
• Calculated formula: C53.1402 H44.0508 I6.0002 N12 O1.0132 Zn3.0001
• 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: 35.5224 ± 0.0006 Å
• b: 14.9127 ± 0.0002 Å
• c: 30.922 ± 0.0005 Å
• α: 90°
• β: 102.4 ± 0.002°
• γ: 90°
• Cell volume: 15998.3 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0519
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for significantly intense reflections: 0.1424
• Weighted residual factors for all reflections included in the refinement: 0.1447
• Goodness-of-fit parameter for all reflections included in the refinement: 1.163
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No