Information card for entry 4105259

Structure parameters

• Chemical name: Chlorido{6-[1-(2,6-diisopropylphenylimino-κ<i>N</i>)ethyl]pyridyl- κ<i>N</i>-2-<i>N</i>-(2,6-diisopropylphenyl)carboxamidato- κ<i>N</i>}nickel(II)‒nitromethane (1/2)
• Formula: C34 H46 Cl N5 Ni O5
• Calculated formula: C34 H46 Cl N5 Ni O5
• SMILES: [Ni]12([N](=C(c3[n]1c(ccc3)C(=O)N2c1c(cccc1C(C)C)C(C)C)C)c1c(cccc1C(C)C)C(C)C)Cl.CN(=O)=O.CN(=O)=O
• Title of publication: Reaction of a Redox-Active Ligand Complex of Nickel with Dioxygen Probes Ligand-Radical Character
• Authors of publication: Tony D. Manuel; Jan-Uwe Rohde
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 15582 - 15583
• a: 14.1976 ± 0.0015 Å
• b: 15.7496 ± 0.0017 Å
• c: 16.8785 ± 0.0018 Å
• α: 90°
• β: 107.454 ± 0.005°
• γ: 90°
• Cell volume: 3600.4 ± 0.7 ų
• Cell temperature: 190 ± 2 K
• Ambient diffraction temperature: 190 ± 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: 0.0637
• Residual factor for significantly intense reflections: 0.0403
• Weighted residual factors for significantly intense reflections: 0.0904
• Weighted residual factors for all reflections included in the refinement: 0.1029
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No