Information card for entry 4132088

Structure parameters

• Formula: C39 H54 N6 Ni2 O
• Calculated formula: C39 H54 N6 Ni2 O
• SMILES: c1c2CN3[Ni]4(n2[n]2c1C[N]1=C(C=C(C)N([Ni]21[OH]4)c1c(cccc1C(C)C)C(C)C)C)[N](=C(C=C3C)C)c1c(cccc1C(C)C)C(C)C
• Title of publication: Reductive O₂ Binding at a Dihydride Complex Leading to Redox Interconvertible μ-1,2-Peroxo and μ-1,2-Superoxo Dinickel(II) Intermediates.
• Authors of publication: Duan, Peng-Cheng; Manz, Dennis-Helmut; Dechert, Sebastian; Demeshko, Serhiy; Meyer, Franc
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 14
• Pages of publication: 4929 - 4939
• a: 18.5261 ± 0.0008 Å
• b: 16.442 ± 0.0007 Å
• c: 13.6294 ± 0.0006 Å
• α: 90°
• β: 118.32 ± 0.003°
• γ: 90°
• Cell volume: 3654.7 ± 0.3 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0308
• Residual factor for significantly intense reflections: 0.0267
• Weighted residual factors for significantly intense reflections: 0.0719
• Weighted residual factors for all reflections included in the refinement: 0.0736
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No