Information card for entry 7240762

Structure parameters

• Chemical name: '4,4-isopropylidene bisphenol-2,3-xylenol-3,5-xylenol'
• Formula: C92 H104 O12
• Calculated formula: C92 H104 O12
• 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: 6.3007 ± 0.0003 Å
• b: 20.7627 ± 0.0011 Å
• c: 29.9858 ± 0.0014 Å
• α: 90°
• β: 95.787 ± 0.002°
• γ: 90°
• Cell volume: 3902.7 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 n 1
• Hall space group symbol: P -2yac
• Residual factor for all reflections: 0.044
• Residual factor for significantly intense reflections: 0.0412
• Weighted residual factors for significantly intense reflections: 0.1009
• Weighted residual factors for all reflections included in the refinement: 0.1025
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No