Information card for entry 4027616

Structure parameters

• Formula: C24 H18 O2
• Calculated formula: C24 H18 O2
• SMILES: O=C(c1ccc2C3c4ccccc4C(c2c1)c1c3ccc(c1)C(=O)C)C
• Title of publication: Synthesis, Structures, and Solid State Self-Assemblies of Formyl and Acetyl Substituted Triptycenes and Their Derivatives
• Authors of publication: Peng-Fei Li; Chuan-Feng Chen
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 9250 - 9259
• a: 8.139 ± 0.002 Å
• b: 18.435 ± 0.005 Å
• c: 11.81 ± 0.004 Å
• α: 90°
• β: 95.955 ± 0.005°
• γ: 90°
• Cell volume: 1762.4 ± 0.9 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0828
• Residual factor for significantly intense reflections: 0.0728
• Weighted residual factors for significantly intense reflections: 0.1576
• Weighted residual factors for all reflections included in the refinement: 0.1634
• Goodness-of-fit parameter for all reflections included in the refinement: 1.204
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No