Information card for entry 4508880

Structure parameters

• Formula: C27.5 H26 O9.25
• Calculated formula: C27.5 H24 O9.25
• 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: 13.0899 ± 0.0012 Å
• b: 13.4348 ± 0.0012 Å
• c: 14.1899 ± 0.0012 Å
• α: 90°
• β: 91.572 ± 0.002°
• γ: 90°
• Cell volume: 2494.5 ± 0.4 ų
• Cell temperature: 167 ± 2 K
• Ambient diffraction temperature: 167 ± 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: 0.1905
• Residual factor for significantly intense reflections: 0.1126
• Weighted residual factors for significantly intense reflections: 0.2162
• Weighted residual factors for all reflections included in the refinement: 0.2458
• Goodness-of-fit parameter for all reflections included in the refinement: 1.142
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No