Information card for entry 7710398

Structure parameters

• Formula: C24 H24 B N3
• Calculated formula: C24 H24 B N3
• SMILES: [nH+]1c(cccc1C)[B-](c1nc(ccc1)C)(c1ccccc1)c1nc(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: 13.1227 ± 0.0004 Å
• b: 9.2714 ± 0.0003 Å
• c: 16.9147 ± 0.0005 Å
• α: 90°
• β: 101.238 ± 0.003°
• γ: 90°
• Cell volume: 2018.48 ± 0.11 ų
• Cell temperature: 90 K
• Ambient diffraction temperature: 90 K
• Number of distinct elements: 4
• 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: 0.0401
• Residual factor for significantly intense reflections: 0.0379
• Weighted residual factors for significantly intense reflections: 0.096
• Weighted residual factors for all reflections included in the refinement: 0.0976
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No