Information card for entry 4326565

Structure parameters

• Common name: [Ni(TPMe,Me)(SPh-NO2)]
• Chemical name: [{Hydrotris(3,5-dimethylpyrazoryl)borato}{4-nitrothiophenolato}nickel(II)]
• Formula: C49 H60 B2 N14 Ni2 O4 S2
• Calculated formula: C49 H52 B2 N14 Ni2 O4 S2
• 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: 12.733 ± 0.0007 Å
• b: 15.1098 ± 0.0008 Å
• c: 13.6871 ± 0.0009 Å
• α: 90 ± 0°
• β: 96.7699 ± 0.0036°
• γ: 90 ± 0°
• Cell volume: 2614.9 ± 0.3 ų
• Cell temperature: 113 K
• Ambient diffraction temperature: 113 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0496
• Residual factor for significantly intense reflections: 0.0435
• Weighted residual factors for significantly intense reflections: 0.1005
• Weighted residual factors for all reflections included in the refinement: 0.1097
• Goodness-of-fit parameter for all reflections included in the refinement: 1.216
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No