Information card for entry 2020627

Structure parameters

• Common name: [Chloro(Phenyltris(oxiazolynyl)borato)nickel(II)]
• Chemical name: Ni(Ph-To)Cl
• Formula: C21 H29 B Cl N3 Ni O3
• Calculated formula: C21 H29 B Cl N3 Ni O3
• SMILES: [Ni]12(Cl)[N]3=C(OCC3(C)C)[B](C3OCC([N]2=3)(C)C)(c2ccccc2)C2OCC([N]1=2)(C)C
• Title of publication: A pseudotetrahedral nickel(II) complex with a tridentate oxazoline-based scorpionate ligand: chlorido[tris(4,4-dimethyloxazolin-2-yl)phenylborato]nickel(II)
• Authors of publication: Takayama, Tomoaki; Nakazawa, Jun; Hikichi, Shiro
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 11
• Pages of publication: 842 - 845
• a: 10.8792 ± 0.0017 Å
• b: 13.221 ± 0.002 Å
• c: 15.972 ± 0.003 Å
• α: 90°
• β: 96.899 ± 0.002°
• γ: 90°
• Cell volume: 2280.7 ± 0.7 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: 0.0291
• Residual factor for significantly intense reflections: 0.0235
• Weighted residual factors for significantly intense reflections: 0.059
• Weighted residual factors for all reflections included in the refinement: 0.0612
• Goodness-of-fit parameter for all reflections included in the refinement: 0.987
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes