Information card for entry 7714117

Structure parameters

• Formula: C17 H30 B F3 N2 O3 S
• Calculated formula: C17 H30 B F3 N2 O3 S
• SMILES: S(=O)(=O)([O-])C(F)(F)F.[N]1(=CC=[N](C(C)C)[B]21C1CCCC2CCC1)C(C)C
• 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: 12.9139 ± 0.0003 Å
• b: 13.4889 ± 0.0003 Å
• c: 12.1207 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2111.36 ± 0.09 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 7
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.05
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for significantly intense reflections: 0.1411
• Weighted residual factors for all reflections included in the refinement: 0.1444
• Goodness-of-fit parameter for all reflections included in the refinement: 1.24
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No