Information card for entry 7714115

Structure parameters

• Formula: C21 H24 B F3 N2 O3 S
• Calculated formula: C21 H24 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: 10.0569 ± 0.0003 Å
• b: 10.2766 ± 0.0003 Å
• c: 10.9148 ± 0.0004 Å
• α: 71.12 ± 0.005°
• β: 75.442 ± 0.005°
• γ: 75.444 ± 0.005°
• Cell volume: 1015.14 ± 0.07 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0501
• Residual factor for significantly intense reflections: 0.0366
• Weighted residual factors for significantly intense reflections: 0.1119
• Weighted residual factors for all reflections included in the refinement: 0.1216
• Goodness-of-fit parameter for all reflections included in the refinement: 0.932
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No