Information card for entry 4515681

Structure parameters

• Formula: C38 H22 Cl2
• Calculated formula: C38 H22 Cl2
• SMILES: c1(ccc(cc1)C#Cc1c(c2c(cc1)ccc(C#Cc1ccc(cc1)Cl)c2c1ccccc1)c1ccccc1)Cl
• 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: 15.8675 ± 0.0016 Å
• b: 11.3225 ± 0.0013 Å
• c: 16.9255 ± 0.0013 Å
• α: 90°
• β: 116.905 ± 0.003°
• γ: 90°
• Cell volume: 2711.7 ± 0.5 ų
• Cell temperature: 99.98 K
• Ambient diffraction temperature: 99.98 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0349
• Residual factor for significantly intense reflections: 0.0327
• Weighted residual factors for significantly intense reflections: 0.0929
• Weighted residual factors for all reflections included in the refinement: 0.0953
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No