Information card for entry 7710401

Structure parameters

• Common name: [bromo(Phenyltris(oxiazolynyl)borato)nickel(II)]
• Chemical name: Ni(Ph-To)Br
• Formula: C21 H29 B Br N3 Ni O3
• Calculated formula: C21 H29 B Br N3 Ni O3
• SMILES: Br[Ni]12[N]3C(COC=3[B](C3OCC([N]2=3)(C)C)(c2ccccc2)C2OCC([N]1=2)(C)C)(C)C
• Title of publication: Development of a novel scorpionate ligand with 6-methylpyridine and comparison of structural and electronic properties of nickel(II) complexes with related tris(azolyl)borates
• Authors of publication: Fujiwara, Yusuke; Takayama, Tomoaki; Nakazawa, Jun; Okamura, Masaya; Hikichi, Shiro
• Journal of publication: Dalton Transactions
• Year of publication: 2022
• a: 11.0336 ± 0.0005 Å
• b: 13.231 ± 0.0004 Å
• c: 16.0271 ± 0.001 Å
• α: 90°
• β: 95.895 ± 0.003°
• γ: 90°
• Cell volume: 2327.35 ± 0.19 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: 0.0307
• Residual factor for significantly intense reflections: 0.0236
• Weighted residual factors for significantly intense reflections: 0.0511
• Weighted residual factors for all reflections included in the refinement: 0.053
• Goodness-of-fit parameter for all reflections included in the refinement: 0.978
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No