Information card for entry 4111116

Structure parameters

• Formula: C61 H40 O
• Calculated formula: C61 H40 O
• SMILES: O=C1C(=C(C(=C1c1ccccc1)c1ccccc1)c1c(c(c(c(c1c1ccccc1)c1ccccc1)C#Cc1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1
• Title of publication: Cyclopentadienone Synthesis by Rhodium(I)-Catalyzed [3 + 2] Cycloaddition Reactions of Cyclopropenones and Alkynes
• Authors of publication: Paul A. Wender; Thomas J. Paxton; Travis J. Williams
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2006
• Journal volume: 128
• Pages of publication: 14814 - 14815
• a: 12.4589 ± 0.0017 Å
• b: 23.392 ± 0.003 Å
• c: 14.92 ± 0.002 Å
• α: 90°
• β: 99.347 ± 0.003°
• γ: 90°
• Cell volume: 4290.5 ± 1 ų
• Cell temperature: 148 K
• Ambient diffraction temperature: 148 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0731
• Residual factor for significantly intense reflections: 0.0432
• Weighted residual factors for significantly intense reflections: 0.0993
• Weighted residual factors for all reflections included in the refinement: 0.1108
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No