Information card for entry 7044898

Structure parameters

• Formula: C48 H64 Cl N5 Ni O4
• Calculated formula: C48 H64 Cl N5 Ni O4
• SMILES: [n]12c3cccc1C(=O)N(c1c(cccc1C(C)C)C(C)C)[Ni]2(N(C3=O)c1c(cccc1C(C)C)C(C)C)OC(=O)c1cc(ccc1)Cl.[N+](CC)(CC)(CC)CC.N#CC
• Title of publication: Indirect evidence for a Ni^III-oxyl oxidant in the reaction of a Ni^II complex with peracid.
• Authors of publication: Pirovano, Paolo; Berry, Abigail R.; Swart, Marcel; McDonald, Aidan R.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2017
• Journal volume: 47
• Journal issue: 1
• Pages of publication: 246 - 250
• a: 11.2143 ± 0.0004 Å
• b: 13.9431 ± 0.0005 Å
• c: 16.15 ± 0.0006 Å
• α: 110.662 ± 0.001°
• β: 91.411 ± 0.001°
• γ: 106.754 ± 0.001°
• Cell volume: 2239.91 ± 0.14 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0505
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for significantly intense reflections: 0.0881
• Weighted residual factors for all reflections included in the refinement: 0.0954
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No