Information card for entry 7704092

Structure parameters

• Common name: [Ni(OAc)(TOAMe2)](BPh4)
• Chemical name: [(Acetato){tris(4,4-dimethyl-2-oxazolylmethyl)amine}nickel(II)]tetraphenylborate
• Formula: C44 H53 B N4 Ni O5
• Calculated formula: C44 H53 B N4 Ni O5
• SMILES: [Ni]1234([O]=C(O1)C)[N](CC1OCC([N]3=1)(C)C)(CC1=[N]2C(C)(CO1)C)CC1OCC([N]4=1)(C)C.c1(ccccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Efficient alkane hydroxylation catalysis of nickel(ii) complexes with oxazoline donor containing tripodal tetradentate ligands.
• Authors of publication: Terao, Ikumi; Horii, Sena; Nakazawa, Jun; Okamura, Masaya; Hikichi, Shiro
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2020
• Journal volume: 49
• Journal issue: 18
• Pages of publication: 6108 - 6118
• a: 11.79 ± 0.006 Å
• b: 13.799 ± 0.006 Å
• c: 15.362 ± 0.007 Å
• α: 64.129 ± 0.015°
• β: 83.65 ± 0.02°
• γ: 81.82 ± 0.02°
• Cell volume: 2222.6 ± 1.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0618
• Residual factor for significantly intense reflections: 0.0437
• Weighted residual factors for all reflections included in the refinement: 0.1589
• Goodness-of-fit parameter for all reflections included in the refinement: 0.725
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No