Information card for entry 7041499

Structure parameters

• Formula: C25 H28 Br2 N6 Ni O3
• Calculated formula: C24 H22 Br2 N6 Ni O2
• 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: 14.0794 ± 0.0009 Å
• b: 13.7668 ± 0.001 Å
• c: 14.7078 ± 0.0009 Å
• α: 90°
• β: 116.071 ± 0.003°
• γ: 90°
• Cell volume: 2560.7 ± 0.3 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0442
• Residual factor for significantly intense reflections: 0.0403
• Weighted residual factors for significantly intense reflections: 0.1065
• Weighted residual factors for all reflections included in the refinement: 0.1077
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No