Information card for entry 1569415

Structure parameters

• Common name: Benzyl Biaryl Alcohol-10-Nitrile (absorbed in crystalline sponge)
• Chemical name: 2'-(hydroxymethyl)-2,6-dimethyl-[1,1'-biphenyl]-4-carbonitrile (absorbed in crystalline sponge)
• Formula: C45.94 H34.64 I6 N12.54 O0.54 Zn3
• Calculated formula: C45.9376 H34.6425 I5.9998 N12.5431 O0.5431 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: 35.62 ± 0.002 Å
• b: 14.9567 ± 0.0003 Å
• c: 30.9945 ± 0.0016 Å
• α: 90°
• β: 102.899 ± 0.006°
• γ: 90°
• Cell volume: 16095.9 ± 1.3 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: 0.1468
• Residual factor for significantly intense reflections: 0.128
• Weighted residual factors for significantly intense reflections: 0.3303
• Weighted residual factors for all reflections included in the refinement: 0.3424
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No