Information card for entry 7710400

Structure parameters

• Formula: C20 H23 B Cl2 Co N2 O
• Calculated formula: C20 H23 B Cl2 Co N2 O
• SMILES: [Co]1(Cl)(Cl)[O](CC)[B](c2[n]1c(ccc2)C)(c1ccccc1)c1[nH+]c(ccc1)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: 7.372 ± 0.0002 Å
• b: 26.7621 ± 0.0006 Å
• c: 11.1119 ± 0.0003 Å
• α: 90°
• β: 108.356 ± 0.003°
• γ: 90°
• Cell volume: 2080.72 ± 0.1 ų
• Cell temperature: 90 K
• Ambient diffraction temperature: 90 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: 0.0331
• Residual factor for significantly intense reflections: 0.0323
• Weighted residual factors for significantly intense reflections: 0.0795
• Weighted residual factors for all reflections included in the refinement: 0.08
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No