Information card for entry 7041502

Structure parameters

• Formula: C26.67 H23.33 Cl Cu N6 O9.33
• Calculated formula: C24 H17 Cl Cu N6 O8
• SMILES: [Cu]123([n]4ccccc4C(=[N]1O)C(=O)c1ncccc1)([n]1ccccc1C(=O)N2C(=O)c1[n]3cccc1)OCl(=O)(=O)=O
• Title of publication: Copper-promoted methylene C-H oxidation to a ketone derivative by O2.
• Authors of publication: Deville, Claire; McKee, Vickie; McKenzie, Christine J.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2017
• Journal volume: 46
• Journal issue: 3
• Pages of publication: 709 - 719
• a: 34.878 ± 0.004 Å
• b: 34.878 ± 0.004 Å
• c: 12.477 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 13144 ± 4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.0614
• Residual factor for significantly intense reflections: 0.0427
• Weighted residual factors for significantly intense reflections: 0.1003
• Weighted residual factors for all reflections included in the refinement: 0.1057
• Goodness-of-fit parameter for all reflections included in the refinement: 0.825
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No