Information card for entry 4508878

Structure parameters

• Formula: C28.5 H27 O9.5
• Calculated formula: C28.5 H27 O9.5
• Title of publication: Self-Assembly of Sticky TABs: Inclusion Complexes and Hydrates from 1,3,5-Tris(4-hydroxybenzoyl)benzene
• Authors of publication: Pigge, F. Christopher; Dighe, Mayuri K.; Rath, Nigam P.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2006
• Journal volume: 6
• Journal issue: 12
• Pages of publication: 2732
• a: 13.1901 ± 0.0003 Å
• b: 13.5784 ± 0.0003 Å
• c: 14.0338 ± 0.0004 Å
• α: 90°
• β: 90.495 ± 0.001°
• γ: 90°
• Cell volume: 2513.37 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0773
• Residual factor for significantly intense reflections: 0.0593
• Weighted residual factors for significantly intense reflections: 0.1616
• Weighted residual factors for all reflections included in the refinement: 0.1781
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No