Information card for entry 7041500

Structure parameters

• Formula: C42 H48 Cl2 N9 Ni O14
• Calculated formula: C36 H33 Cl2 N9 Ni O11
• SMILES: [Ni]123([n]4ccccc4C(=[N]1O)Cc1ccccn1)([n]1ccccc1C(=[N]2O)Cc1ccccn1)[n]1ccccc1C(=[N]3O)Cc1ccccn1.Cl(=O)(=O)(=O)[O-].Cl(=O)(=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: 11.9564 ± 0.0007 Å
• b: 19.5919 ± 0.0012 Å
• c: 20.5409 ± 0.0012 Å
• α: 90°
• β: 104.883 ± 0.003°
• γ: 90°
• Cell volume: 4650.3 ± 0.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0589
• Residual factor for significantly intense reflections: 0.0407
• Weighted residual factors for significantly intense reflections: 0.1001
• Weighted residual factors for all reflections included in the refinement: 0.1085
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No