Information card for entry 7704094

Structure parameters

• Common name: [(3-chlorobenzoato)aquatris{(4,4-dimethyloxazolin-2-yl)methyl}aminenickel(II)]tetraphenylborate
• Chemical name: [Ni(mCBA)(TOAMe2)(OH2)](BPh4)
• Formula: C49 H56 B Cl N4 Ni O6
• Calculated formula: C49 H56 B Cl N4 Ni O6
• SMILES: [Ni]123(OC(=O)c4cc(Cl)ccc4)([OH2])[N]4=C(OCC4(C)C)C[N]3(CC3OCC([N]1=3)(C)C)CC1OCC([N]2=1)(C)C.c1c(cccc1)[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: 63.3792 ± 0.0017 Å
• b: 58.8576 ± 0.0015 Å
• c: 9.7929 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 36530.9 ± 1.5 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 7
• Space group number: 43
• Hermann-Mauguin space group symbol: F d d 2
• Hall space group symbol: F 2 -2d
• Residual factor for all reflections: 0.0394
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for significantly intense reflections: 0.0757
• Weighted residual factors for all reflections included in the refinement: 0.077
• Goodness-of-fit parameter for all reflections included in the refinement: 1.152
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No