Information card for entry 4023750

Structure parameters

• Formula: C34 H22 O4
• Calculated formula: C34 H22 O4
• SMILES: c12ccc3ccc4ccccc4c3c1c(C(=O)OC)c(c1c2ccc2ccc3ccccc3c12)C(=O)OC
• Title of publication: Palladium-Catalyzed [2 + 2 + 2] Cycloadditions of 3,4-Didehydrophenanthrene and 1,2-Didehydrotriphenylene
• Authors of publication: Carmen Romero; Diego Peña; Dolores Pérez; Enrique Guitián
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2008
• Journal volume: 73
• Pages of publication: 7996 - 8000
• a: 14.5259 ± 0.0008 Å
• b: 8.8322 ± 0.0005 Å
• c: 18.6777 ± 0.0012 Å
• α: 90°
• β: 92.398 ± 0.004°
• γ: 90°
• Cell volume: 2394.2 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1252
• Residual factor for significantly intense reflections: 0.0498
• Weighted residual factors for significantly intense reflections: 0.1303
• Weighted residual factors for all reflections included in the refinement: 0.1638
• Goodness-of-fit parameter for all reflections included in the refinement: 0.988
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No