Information card for entry 4508881

Structure parameters

• Formula: C27 H24 O9
• Calculated formula: C27 H24 O9
• SMILES: O=C(c1cc(cc(c1)C(=O)c1ccc(O)cc1)C(=O)c1ccc(O)cc1)c1ccc(O)cc1.O.O.O
• 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: 13.1722 ± 0.0004 Å
• b: 13.5497 ± 0.0003 Å
• c: 13.9929 ± 0.0004 Å
• α: 90°
• β: 90.96 ± 0.001°
• γ: 90°
• Cell volume: 2497.09 ± 0.12 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: 0.0635
• Residual factor for significantly intense reflections: 0.0522
• Weighted residual factors for significantly intense reflections: 0.1454
• Weighted residual factors for all reflections included in the refinement: 0.155
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No