Information card for entry 1569417

Structure parameters

• Common name: Benzyl Biaryl Alcohol-8,12-Methoxy (absorbed in crystalline sponge)
• Chemical name: (2',6'-dimethoxy-[1,1'-biphenyl]-2-yl)methanol (absorbed in crystalline sponge)
• Formula: C50.67 H46.7 I6 N12 O1.42 Zn3
• Calculated formula: C50.6748 H46.6996 I5.9998 N12 O1.425 Zn2.9999
• 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: 31.5077 ± 0.0005 Å
• b: 14.9991 ± 0.0001 Å
• c: 34.4289 ± 0.0006 Å
• α: 90°
• β: 102.086 ± 0.001°
• γ: 90°
• Cell volume: 15910 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/n 1
• Hall space group symbol: -P 2yac
• Residual factor for all reflections: 0.0851
• Residual factor for significantly intense reflections: 0.0709
• Weighted residual factors for significantly intense reflections: 0.2087
• Weighted residual factors for all reflections included in the refinement: 0.2206
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No