Information card for entry 7710402

Structure parameters

• Formula: C24 H23 B Br N3 Ni
• Calculated formula: C24 H23 B Br N3 Ni
• SMILES: Br[Ni]12[n]3c(cccc3[B](c3[n]2c(ccc3)C)(c2[n]1c(ccc2)C)c1ccccc1)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: 9.9893 ± 0.0002 Å
• b: 15.948 ± 0.0003 Å
• c: 13.6069 ± 0.0003 Å
• α: 90°
• β: 91.906 ± 0.002°
• γ: 90°
• Cell volume: 2166.51 ± 0.08 ų
• Cell temperature: 90 K
• Ambient diffraction temperature: 90 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0274
• Residual factor for significantly intense reflections: 0.0268
• Weighted residual factors for significantly intense reflections: 0.0679
• Weighted residual factors for all reflections included in the refinement: 0.0682
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No