Information card for entry 7714116

Structure parameters

• Formula: C23 H38 B F3 N2 O3 S
• Calculated formula: C23 H38 B F3 N2 O3 S
• SMILES: S(=O)(=O)([O-])C(F)(F)F.[N]1(=CC=[N](C2CCCCC2)[B]21C1CCCC2CCC1)C1CCCCC1
• 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: 6.5214 ± 0.0002 Å
• b: 20.7113 ± 0.0006 Å
• c: 9.6322 ± 0.0003 Å
• α: 90°
• β: 106.55 ± 0.008°
• γ: 90°
• Cell volume: 1247.09 ± 0.08 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 7
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0416
• Residual factor for significantly intense reflections: 0.0385
• Weighted residual factors for significantly intense reflections: 0.1148
• Weighted residual factors for all reflections included in the refinement: 0.1181
• Goodness-of-fit parameter for all reflections included in the refinement: 0.964
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No