Information card for entry 7704091

Structure parameters

• Common name: [Chloridotris{((S)-4-tert-butyloxazolin-2-yl)methyl}aminenickel(II)]tetraphenylborate
• Chemical name: [Ni(s-TOABu)(Cl)](BPh4)
• Formula: C48 H62 B Cl N4 Ni O3
• Calculated formula: C48 H62 B Cl N4 Ni O3
• SMILES: [Ni]123(Cl)[N](CC4OC[C@@H]([N]2=4)C(C)(C)C)(CC2OC[C@@H]([N]1=2)C(C)(C)C)CC1OC[C@@H]([N]3=1)C(C)(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: 12.0793 ± 0.0006 Å
• b: 13.4525 ± 0.0005 Å
• c: 15.135 ± 0.0006 Å
• α: 90°
• β: 111.02 ± 0.002°
• γ: 90°
• Cell volume: 2295.73 ± 0.17 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 7
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0246
• Residual factor for significantly intense reflections: 0.0214
• Weighted residual factors for significantly intense reflections: 0.0438
• Weighted residual factors for all reflections included in the refinement: 0.0443
• Goodness-of-fit parameter for all reflections included in the refinement: 0.892
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No