Information card for entry 2300749

Structure parameters

• Formula: C12 H13 B F4 N2 S
• Calculated formula: C12 H13 B F4 N2 S
• SMILES: S(Cc1cc2ccccc2cc1)C(=[NH2+])N.[B](F)(F)(F)[F-]
• Title of publication: An advanced approach combining solid-state NMR with powder diffraction applied to newly synthesized iso-thio-uronium salts.
• Authors of publication: Rohlíček, Jan; Eigner, Václav; Czernek, Jiří; Brus, Jiří
• Journal of publication: Journal of applied crystallography
• Year of publication: 2025
• Journal volume: 58
• Journal issue: Pt 2
• Pages of publication: 321 - 332
• a: 5.8011 ± 0.0003 Å
• b: 7.4127 ± 0.0006 Å
• c: 15.2291 ± 0.0009 Å
• α: 90°
• β: 90.776 ± 0.005°
• γ: 90°
• Cell volume: 654.82 ± 0.07 ų
• Cell temperature: 94.9 ± 0.4 K
• Ambient diffraction temperature: 94.9 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0341
• Residual factor for significantly intense reflections: 0.0337
• Weighted residual factors for significantly intense reflections: 0.096
• Weighted residual factors for all reflections included in the refinement: 0.0964
• Goodness-of-fit parameter for significantly intense reflections: 1.87
• Goodness-of-fit parameter for all reflections included in the refinement: 1.86
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No