Information card for entry 7152140

Structure parameters

• Formula: C27 H20
• Calculated formula: C27 H20
• SMILES: C#CC(c1cccc2ccccc12)C=C(c1ccccc1)c1ccccc1
• Title of publication: Iron-catalyzed ene-type propargylation of diarylethylenes with propargyl alcohols.
• Authors of publication: Peng, Shiyong; Wang, Lei; Wang, Jian
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2012
• Journal volume: 10
• Journal issue: 2
• Pages of publication: 225 - 228
• a: 13.908 ± 0.002 Å
• b: 11.0651 ± 0.0018 Å
• c: 12.376 ± 0.002 Å
• α: 90°
• β: 91.176 ± 0.004°
• γ: 90°
• Cell volume: 1904.2 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0607
• Residual factor for significantly intense reflections: 0.0494
• Weighted residual factors for significantly intense reflections: 0.1195
• Weighted residual factors for all reflections included in the refinement: 0.1256
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No