Information card for entry 1559367

Structure parameters

• Formula: C29 H24
• Calculated formula: C29 H24
• SMILES: C(#CC(C)C(c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1
• Title of publication: Iron-Catalyzed α-C–H functionalization of π-Bonds: Cross-Dehydrogenative Coupling and Mechanistic Insights
• Authors of publication: Wang, Yidong; Zhu, Jin; Guo, Rui; Lindberg, Haley; Wang, Yiming
• Journal of publication: Chemical Science
• Year of publication: 2020
• a: 9.6092 ± 0.0004 Å
• b: 24.7359 ± 0.001 Å
• c: 9.7874 ± 0.0004 Å
• α: 90°
• β: 116.35 ± 0.002°
• γ: 90°
• Cell volume: 2084.68 ± 0.15 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 2
• 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: 0.0453
• Residual factor for significantly intense reflections: 0.0366
• Weighted residual factors for significantly intense reflections: 0.1054
• Weighted residual factors for all reflections included in the refinement: 0.1116
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No