Information card for entry 4302189

Structure parameters

• Formula: C30 H27 Cl N3 Ni O5
• Calculated formula: C31 H26 Cl N3 Ni O5
• SMILES: [Ni]123Oc4c(c5[n]2c(ccc5)C[N]3(Cc2[n]1c(c1ccccc1)ccc2)Cc1ccccc1)cccc4.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: 13.204 ± 0.007 Å
• b: 11.057 ± 0.007 Å
• c: 18.147 ± 0.012 Å
• α: 90°
• β: 90.24 ± 0.02°
• γ: 90°
• Cell volume: 2649 ± 3 ų
• Cell temperature: 153.1 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for significantly intense reflections: 0.0318
• Weighted residual factors for all reflections included in the refinement: 0.0371
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No