Information card for entry 7704090

Structure parameters

• Common name: [Chloridotris{(4,4-dimethyloxazolin-2-yl)methyl}aminenickel(II)]tetraphenylborate
• Chemical name: [Ni(TOAMe2)(Cl)](BPh4)
• Formula: C42 H50 B Cl N4 Ni O3
• Calculated formula: C42 H50 B Cl N4 Ni O3
• SMILES: [Ni]123(Cl)[N](CC4OCC([N]1=4)(C)C)(CC1OCC([N]2=1)(C)C)CC1OCC([N]3=1)(C)C.c1cccc(c1)[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: 14.905 ± 0.007 Å
• b: 24.92 ± 0.012 Å
• c: 10.988 ± 0.005 Å
• α: 90°
• β: 102.752 ± 0.004°
• γ: 90°
• Cell volume: 3981 ± 3 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0788
• Residual factor for significantly intense reflections: 0.0667
• Weighted residual factors for significantly intense reflections: 0.1871
• Weighted residual factors for all reflections included in the refinement: 0.1957
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No