Information card for entry 4326564

Structure parameters

• Common name: [Ni(TpMe,Me)(H2O)3](SO2PhNO2)
• Chemical name: [{Hydrotris(3,5-dimethylpyrazoryl)borato}(triaqua)nickel(II)] (4-nitrobenzenesufinate)
• Formula: C21 H32 B N7 Ni O7 S
• Calculated formula: C21 H32 B N7 Ni O7 S
• Title of publication: Dioxygen Activation and Substrate Oxygenation by a p-Nitrothiophenolatonickel Complex: Unique Effects of an Acetonitrile Solvent and the p-Nitro Group of the Ligand
• Authors of publication: Jun Nakazawa; Hiroyuki Ogiwara; Yusuke Kashiwazaki; Akiyoshi Ishii; Naoki Imamura; Yuya Samejima; Shiro Hikichi
• Journal of publication: Inorganic Chemistry
• Year of publication: 2011
• Journal volume: 50
• Pages of publication: 9933 - 9935
• a: 9.3936 ± 0.0003 Å
• b: 11.3494 ± 0.0004 Å
• c: 13.6952 ± 0.0006 Å
• α: 80.961 ± 0.01°
• β: 83.095 ± 0.012°
• γ: 67.303 ± 0.01°
• Cell volume: 1327.42 ± 0.13 ų
• Cell temperature: 113 K
• Ambient diffraction temperature: 113 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0494
• Residual factor for significantly intense reflections: 0.0436
• Weighted residual factors for significantly intense reflections: 0.1071
• Weighted residual factors for all reflections included in the refinement: 0.1116
• Goodness-of-fit parameter for all reflections included in the refinement: 1.18
• Diffraction radiation wavelength: 0.710747 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No