Information card for entry 4306330

Structure parameters

• Formula: C40 H48 N2 Ni O2
• Calculated formula: C40 H48 N2 Ni O2
• SMILES: [Ni]123Oc4c(cc(cc4N1c1ccccc1c1ccccc1N2c1cc(cc(c1O3)C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C
• Title of publication: Targeted Oxidase Reactivity with a New Redox-Active Ligand Incorporating N2O2 Donor Atoms. Complexes of Cu(II), Ni(II), Pd(II), Fe(III), and V(V)
• Authors of publication: Chandan Mukherjee; Thomas Weyhermüller; Eberhard Bothe; Phalguni Chaudhuri
• Journal of publication: Inorganic Chemistry
• Year of publication: 2008
• Journal volume: 47
• Pages of publication: 11620 - 11632
• a: 9.4934 ± 0.0003 Å
• b: 18.4206 ± 0.0006 Å
• c: 19.7027 ± 0.0008 Å
• α: 90°
• β: 101.49 ± 0.01°
• γ: 90°
• Cell volume: 3376.4 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0659
• Residual factor for significantly intense reflections: 0.0462
• Weighted residual factors for significantly intense reflections: 0.091
• Weighted residual factors for all reflections included in the refinement: 0.0986
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No