Information card for entry 7240763

Structure parameters

• Chemical name: '4,4-isopropylidene bisphenol-2,3-xylenol-2,6-xylenol'
• Formula: C46 H52 O6
• Calculated formula: C46 H52 O6
• Title of publication: Invitation to Submit: The Cambridge Structural Database Selective enclathration of xylenols: synergistic effects of mixed hosts
• Authors of publication: Bouanga Boudiombo, Jacky S.; Su, Hong; Ravenscroft, N.; Bourne, Susan A.; Nassimbeni, Luigi
• Journal of publication: CrystEngComm
• Year of publication: 2020
• a: 30.65 ± 0.002 Å
• b: 6.3048 ± 0.0005 Å
• c: 39.852 ± 0.003 Å
• α: 90°
• β: 91.359 ± 0.002°
• γ: 90°
• Cell volume: 7698.9 ± 1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• 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: 0.0417
• Residual factor for significantly intense reflections: 0.0387
• Weighted residual factors for significantly intense reflections: 0.0996
• Weighted residual factors for all reflections included in the refinement: 0.1021
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No