Information card for entry 1574785

Structure parameters

• Formula: C13 H11 Cl N2 O2 S
• Calculated formula: C13 H11 Cl N2 O2 S
• Title of publication: Access to amidines via C(sp2)–N coupling of trifluoroborate-iminiums with N-fluorobenzenesulfonimide
• Authors of publication: Knez, Damijan; Šterman, Andrej; Sosič, Izidor; Perdih, Franc; Nuñez, Gonzalo D.; Knaflič, Tilen; Arčon, Denis; Besora, Maria; Carbó, Jorge J.; Fernández, Elena; Časar, Zdenko
• Journal of publication: Chemical Science
• Year of publication: 2025
• Journal volume: 16
• Journal issue: 26
• Pages of publication: 12012 - 12023
• a: 8.5033 ± 0.0003 Å
• b: 23.1754 ± 0.0007 Å
• c: 20.2967 ± 0.0006 Å
• α: 90°
• β: 92.005 ± 0.003°
• γ: 90°
• Cell volume: 3997.4 ± 0.2 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0469
• Residual factor for significantly intense reflections: 0.0357
• Weighted residual factors for significantly intense reflections: 0.0841
• Weighted residual factors for all reflections included in the refinement: 0.0899
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No