Information card for entry 4516545

Structure parameters

• Formula: C22 H16 O4
• Calculated formula: C22 H16 O4
• SMILES: c1(c(cc2c(c1)[C@@]1(C3=CC(=O)C(=O)C=C3[C@]2(c2ccccc12)C)C)O)O
• Title of publication: Anion and Cation Effects on Anion-Templated Assembly of Tetrahydroxytriptycene
• Authors of publication: White, Nicholas G.; MacLachlan, Mark J.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2015
• Journal volume: 15
• Journal issue: 11
• Pages of publication: 5629
• a: 12.069 ± 0.0007 Å
• b: 12.069 ± 0.0007 Å
• c: 10.8286 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1577.3 ± 0.16 ų
• Cell temperature: 90 K
• Ambient diffraction temperature: 90 K
• Number of distinct elements: 3
• Space group number: 78
• Hermann-Mauguin space group symbol: P 43
• Hall space group symbol: P 4cw
• Residual factor for all reflections: 0.0441
• Residual factor for significantly intense reflections: 0.0402
• Weighted residual factors for all reflections: 0.109
• Weighted residual factors for significantly intense reflections: 0.1038
• Weighted residual factors for all reflections included in the refinement: 0.109
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9162
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No