Information card for entry 1507333

Structure parameters

• Formula: C38 H24
• Calculated formula: C38 H24
• SMILES: c1(c(c(c(c2ccccc12)c1ccccc1)C#Cc1ccccc1)C#Cc1ccccc1)c1ccccc1
• Title of publication: Regioselective [2 + 2 + 2] cycloaddition of a nickel-benzyne complex with 1,3-diynes.
• Authors of publication: Deaton, Kimberly R.; Gin, Mary S.
• Journal of publication: Organic letters
• Year of publication: 2003
• Journal volume: 5
• Journal issue: 14
• Pages of publication: 2477 - 2480
• a: 16.252 ± 0.007 Å
• b: 15.611 ± 0.007 Å
• c: 20.917 ± 0.009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5307 ± 4 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 2
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0712
• Residual factor for significantly intense reflections: 0.0438
• Weighted residual factors for significantly intense reflections: 0.1014
• Weighted residual factors for all reflections included in the refinement: 0.1108
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No