Information card for entry 4326563

Structure parameters

• Common name: [Ni(TpMe,Me)(SPh-NO2)(MeCN)2]MeCN
• Chemical name: [{Hydrotris(3,5-dimethylpyrazoryl)borato}{4-methoxythiophenolato} (diacetonitrile)nickel(II)] acetonitrile
• Formula: C27 H35 B N10 Ni O2 S
• Calculated formula: C27 H35 B N10 Ni O2 S
• SMILES: [Ni]12(Sc3ccc(N(=O)=O)cc3)([n]3n(c(cc3C)C)[BH](n3[n]2c(cc3C)C)n2[n]1c(cc2C)C)([N]#CC)[N]#CC.N#CC
• 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: 10.687 ± 0.01 Å
• b: 12.383 ± 0.007 Å
• c: 12.968 ± 0.003 Å
• α: 90.167 ± 0.02°
• β: 98.872 ± 0.023°
• γ: 107.454 ± 0.025°
• Cell volume: 1615.3 ± 1.8 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: 0.0601
• Residual factor for significantly intense reflections: 0.0397
• Weighted residual factors for significantly intense reflections: 0.112
• Weighted residual factors for all reflections included in the refinement: 0.1108
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.710747 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No