Information card for entry 4515682

Structure parameters

• Formula: C40 H26 Cl2
• Calculated formula: C40 H26 Cl2
• SMILES: c1(ccc(cc1)c1c2c(ccc1C#Cc1ccc(cc1)C)ccc(c2c1ccc(cc1)Cl)C#Cc1ccc(cc1)C)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: 16.6618 ± 0.001 Å
• b: 12.3936 ± 0.0006 Å
• c: 16.076 ± 0.0014 Å
• α: 90°
• β: 119.312 ± 0.002°
• γ: 90°
• Cell volume: 2894.7 ± 0.3 ų
• Cell temperature: 100 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: 0.0362
• Residual factor for significantly intense reflections: 0.0343
• Weighted residual factors for significantly intense reflections: 0.0967
• Weighted residual factors for all reflections included in the refinement: 0.0983
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No