Information card for entry 7714114

Structure parameters

• Formula: C21 H30 B F3 N2 O3 S
• Calculated formula: C21 H30 B F3 N2 O3 S
• SMILES: S(=O)(=O)([O-])C(F)(F)F.[n]12ccccc1C=[N](C1CCCCC1)[B]12C2CCCC1CCC2
• Title of publication: Synthesis, Structures, and Solid-State Photoresponsive Color Change Behavior of Boronium Complexes Bearing a Pyridine-Imine, Diimine, or Pyridine-Ketone Bidentate Ligand
• Authors of publication: Yoshino, Junro; Hirono, Yoshito; Kaneda, Ayako; Hayashi, Naoto
• Journal of publication: Dalton Transactions
• Year of publication: 2023
• a: 8.799 ± 0.0002 Å
• b: 25.3142 ± 0.0008 Å
• c: 10.768 ± 0.0003 Å
• α: 90°
• β: 110.343 ± 0.008°
• γ: 90°
• Cell volume: 2248.86 ± 0.16 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 7
• 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: 0.106
• Residual factor for significantly intense reflections: 0.093
• Weighted residual factors for significantly intense reflections: 0.2686
• Weighted residual factors for all reflections included in the refinement: 0.279
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No