Information card for entry 4350044

Structure parameters

• Common name: [Ni(Me6-trien](ClO4)(BPh4)((CH3)2CO)
• Formula: C39 H56 B Cl N4 Ni O5
• Calculated formula: C39 H56 B Cl N4 Ni O5
• SMILES: [Ni]123[N](C)(C)CC[N]1(C)CC[N]2(C)CC[N]3(C)C.Cl(=O)(=O)(=O)[O-].O=C(C)C.c1([B-](c2ccccc2)(c2ccccc2)c2ccccc2)ccccc1
• 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: 35.547 ± 0.002 Å
• b: 11.683 ± 0.0007 Å
• c: 9.281 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3854.4 ± 0.4 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 7
• 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: 0.1039
• Residual factor for significantly intense reflections: 0.0725
• Weighted residual factors for significantly intense reflections: 0.1426
• Weighted residual factors for all reflections included in the refinement: 0.1546
• Goodness-of-fit parameter for all reflections included in the refinement: 1.146
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKa
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No