Information card for entry 2300745

Structure parameters

• Formula: C10 H13 Br N2 S
• Calculated formula: C10 H13 Br N2 S
• SMILES: [Br-].S(Cc1ccccc1)C1=[NH+]CCN1
• 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: 7.9876 ± 0.0002 Å
• b: 8.2176 ± 0.0002 Å
• c: 17.125 ± 0.0004 Å
• α: 90°
• β: 91.141 ± 0.002°
• γ: 90°
• Cell volume: 1123.84 ± 0.05 ų
• Cell temperature: 119.99 ± 0.1 K
• Ambient diffraction temperature: 119.99 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0258
• Residual factor for significantly intense reflections: 0.0241
• Weighted residual factors for significantly intense reflections: 0.0723
• Weighted residual factors for all reflections included in the refinement: 0.0737
• Goodness-of-fit parameter for significantly intense reflections: 1.45
• Goodness-of-fit parameter for all reflections included in the refinement: 1.43
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No