Information card for entry 2300748

Structure parameters

• Formula: C9 H13 B F4 N2 S
• Calculated formula: C9 H13 B F4 N2 S
• 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: 5.6075 ± 0.0002 Å
• b: 7.7882 ± 0.0003 Å
• c: 13.8649 ± 0.0006 Å
• α: 90°
• β: 95.836 ± 0.003°
• γ: 90°
• Cell volume: 602.37 ± 0.04 ų
• Cell temperature: 120 ± 0.1 K
• Ambient diffraction temperature: 120 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: 0.0293
• Residual factor for significantly intense reflections: 0.0291
• Weighted residual factors for significantly intense reflections: 0.0776
• Weighted residual factors for all reflections included in the refinement: 0.0779
• Goodness-of-fit parameter for significantly intense reflections: 1.65
• Goodness-of-fit parameter for all reflections included in the refinement: 1.64
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No