Information card for entry 4302193

Structure parameters

• Formula: C35 H35 Cl2 N4 Ni O9
• Calculated formula: C35 H36 Cl2 N4 Ni O9
• SMILES: [Ni]12([OH2])([n]3c(c4cccc(c4)C)cccc3C[N]2(Cc2[n]1c(c1cccc(c1)C)ccc2)Cc1ccccc1)[N]#CC.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-]
• Title of publication: Ni(II)/H2O2 Reactivity in Bis[(pyridin-2-yl)methyl]amine Tridentate Ligand System. Aromatic Hydroxylation Reaction by Bis(μ-oxo)dinickel(III) Complex
• Authors of publication: Atsushi Kunishita; Yoshitaka Doi; Minoru Kubo; Takashi Ogura; Hideki Sugimoto; Shinobu Itoh
• Journal of publication: Inorganic Chemistry
• Year of publication: 2009
• Journal volume: 48
• Pages of publication: 4997 - 5004
• a: 38.1 ± 0.04 Å
• b: 10.633 ± 0.01 Å
• c: 17.68 ± 0.02 Å
• α: 90°
• β: 89.65 ± 0.04°
• γ: 90°
• Cell volume: 7162 ± 13 ų
• Cell temperature: 153.1 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for significantly intense reflections: 0.0748
• Weighted residual factors for all reflections included in the refinement: 0.0945
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No