Information card for entry 4350042

Structure parameters

• Common name: [Ni(12-TMC)(NO3)](NO3)
• Formula: C36 H48 B N5 Ni O3
• Calculated formula: C36 H48 B N5 Ni O3
• SMILES: [Ni]1234(ON(=O)=[O]4)[N]4(C)CC[N]1(C)CC[N]2(C)CC[N]3(C)CC4.c1c(cccc1)[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: 29.56 ± 0.003 Å
• b: 11.5592 ± 0.0014 Å
• c: 9.7924 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3346 ± 0.6 ų
• Cell temperature: 143 ± 2 K
• Ambient diffraction temperature: 143 ± 2 K
• Number of distinct elements: 6
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0881
• Residual factor for significantly intense reflections: 0.0549
• Weighted residual factors for significantly intense reflections: 0.1267
• Weighted residual factors for all reflections included in the refinement: 0.1435
• Goodness-of-fit parameter for all reflections included in the refinement: 0.966
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKa
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No