Information card for entry 4350043

Structure parameters

• Common name: [Ni(Me6-trien)(NO3)](BPh4)
• Formula: C36 H50 B N5 Ni O3
• Calculated formula: C36 H50 B N5 Ni O3
• SMILES: [Ni]1234(ON(=[O]1)=O)[N](CC[N]2(CC[N]4(C)C)C)(CC[N]3(C)C)C.c1ccc(cc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Reactivity difference in the oxidative nucleophilic reaction of peroxonickel(iii) intermediates with open-chain and macrocyclic systems
• Authors of publication: Yun, Seonggeun; Kwon, Nam; Kim, Seonghan; Jeong, Donghyun; Ohta, Takehiro; Cho, Jaeheung
• Journal of publication: Inorganic Chemistry Frontiers
• Year of publication: 2019
• Journal volume: 6
• Journal issue: 8
• Pages of publication: 2112
• a: 11.6991 ± 0.0007 Å
• b: 9.8702 ± 0.0006 Å
• c: 30.3175 ± 0.0016 Å
• α: 90°
• β: 97.873 ± 0.002°
• γ: 90°
• Cell volume: 3467.8 ± 0.3 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 6
• 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: 0.0896
• Residual factor for significantly intense reflections: 0.0644
• Weighted residual factors for significantly intense reflections: 0.1341
• Weighted residual factors for all reflections included in the refinement: 0.1457
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKa
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No