Information card for entry 1574409

Structure parameters

• Common name: (SIMes)BH2OTf
• Chemical name: 1-SIMes
• Formula: C31 H37 B F3 N2 O3 S
• Calculated formula: C31 H37 B F3 N2 O3 S
• Title of publication: Synthesis and reactivity of a parent phosphathioethynolato-borane and a boraarsaketene
• Authors of publication: Jürgensen, Malte; Kunz, Tanja; Arrowsmith, Merle; Dietz, Maximilian; Hagspiel, Stephan; Braunschweig, Holger
• Journal of publication: Chemical Science
• Year of publication: 2025
• Journal volume: 16
• Journal issue: 20
• Pages of publication: 8870 - 8877
• a: 16.551 ± 0.0002 Å
• b: 8.9942 ± 0.0001 Å
• c: 20.2775 ± 0.0002 Å
• α: 90°
• β: 93.55 ± 0.001°
• γ: 90°
• Cell volume: 3012.78 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 0.12 K
• Number of distinct elements: 7
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0326
• Residual factor for significantly intense reflections: 0.0323
• Weighted residual factors for significantly intense reflections: 0.0878
• Weighted residual factors for all reflections included in the refinement: 0.0881
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No