Information card for entry 7160788

Structure parameters

• Common name: C14Ph(OH)2cage
• Chemical name: C14Ph(OH)2cage
• Formula: C48 H88 O2 Si2
• Calculated formula: C48 H88 O2 Si2
• Title of publication: Tuning rotational barriers through substituent modification in catechol-diyl molecular gyrotops.
• Authors of publication: Kishii, Hyu; Inagaki, Yusuke; Ohara, Kazuaki; Yamaguchi, Kentaro; Setaka, Wataru
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2025
• Journal volume: 23
• Journal issue: 44
• Pages of publication: 10100 - 10105
• a: 25.0565 ± 0.001 Å
• b: 12.0044 ± 0.0005 Å
• c: 18.4091 ± 0.0008 Å
• α: 90°
• β: 119.657 ± 0.002°
• γ: 90°
• Cell volume: 4811.9 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• 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: 0.1369
• Residual factor for significantly intense reflections: 0.1201
• Weighted residual factors for significantly intense reflections: 0.3672
• Weighted residual factors for all reflections included in the refinement: 0.3871
• Goodness-of-fit parameter for all reflections included in the refinement: 1.586
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No