Information card for entry 4106182

Structure parameters

• Formula: C15 H14 Cl2 Cu N
• Calculated formula: C15 H14 Cl2 Cu N
• SMILES: c1([N+]2=Cc3ccccc3CC2)ccccc1.Cl[Cu][Cl-]
• Title of publication: Mechanistic Studies on a Cu-Catalyzed Aerobic Oxidative Coupling Reaction with N-Phenyl Tetrahydroisoquinoline: Structure of Intermediates and the Role of Methanol As a Solvent
• Authors of publication: Ester Böeß; Devarajulu Sureshkumar; Abhishek Sud; Cornelia Wirtz; Christophe Farès; Martin Klußmann
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 8106 - 8109
• a: 8.7877 ± 0.0004 Å
• b: 18.0777 ± 0.0011 Å
• c: 9.095 ± 0.0005 Å
• α: 90°
• β: 94.787 ± 0.004°
• γ: 90°
• Cell volume: 1439.8 ± 0.14 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0521
• Residual factor for significantly intense reflections: 0.0345
• Weighted residual factors for significantly intense reflections: 0.1049
• Weighted residual factors for all reflections included in the refinement: 0.1259
• Goodness-of-fit parameter for all reflections included in the refinement: 0.919
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No