Information card for entry 4515690

Structure parameters

• Formula: C28 H18 Br2
• Calculated formula: C28 H18 Br2
• SMILES: Brc1c2c(Br)c(ccc2ccc1C#Cc1ccc(cc1)C)C#Cc1ccc(cc1)C
• Title of publication: TADDOL-Derived Cationic Phosphonites: Toward an Effective Enantioselective Synthesis of [6]Helicenes via Au-Catalyzed Alkyne Hydroarylation
• Authors of publication: Nicholls, Leo D. M.; Marx, Maximilian; Hartung, Thierry; González-Fernández, Elisa; Golz, Christopher; Alcarazo, Manuel
• Journal of publication: ACS Catalysis
• Year of publication: 2018
• Journal volume: 8
• Journal issue: 7
• Pages of publication: 6079
• a: 6.7543 ± 0.0004 Å
• b: 9.853 ± 0.0004 Å
• c: 31.4363 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2092.09 ± 0.19 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100.01 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0166
• Residual factor for significantly intense reflections: 0.0164
• Weighted residual factors for significantly intense reflections: 0.0455
• Weighted residual factors for all reflections included in the refinement: 0.0456
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No