Information card for entry 4110138

Structure parameters

• Common name: 07213
• Formula: C24 H20
• Calculated formula: C24 H20
• SMILES: c1ccc2CC3=C(C=CC4=C(C=C3)Cc3ccccc3C4)Cc2c1
• Title of publication: Nickel(0)-Catalyzed [2 + 2 + 2 + 2] Cycloadditions of Terminal Diynes for the Synthesis of Substituted Cyclooctatetraenes
• Authors of publication: Paul A. Wender; Justin P. Christy
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2007
• Journal volume: 129
• Pages of publication: 13402 - 13403
• a: 4.8412 ± 0.0003 Å
• b: 12.2193 ± 0.0009 Å
• c: 27.993 ± 0.002 Å
• α: 90°
• β: 92.191 ± 0.001°
• γ: 90°
• Cell volume: 1654.7 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 2
• 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: 0.0834
• Residual factor for significantly intense reflections: 0.0463
• Weighted residual factors for significantly intense reflections: 0.1037
• Weighted residual factors for all reflections included in the refinement: 0.1235
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No