Information card for entry 4508877

Structure parameters

• Formula: C27 H19 O6.5
• Calculated formula: C27 H18.99 O6.495
• 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: 17.112 ± 0.0003 Å
• b: 17.112 ± 0.0003 Å
• c: 33.4225 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 8475.6 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 161
• Hermann-Mauguin space group symbol: R 3 c :H
• Hall space group symbol: R 3 -2"c
• Residual factor for all reflections: 0.0555
• Residual factor for significantly intense reflections: 0.0454
• Weighted residual factors for significantly intense reflections: 0.1272
• Weighted residual factors for all reflections included in the refinement: 0.1356
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No