Information card for entry 1574410

Structure parameters

• Common name: (SIMes)BH2(SCP)
• Chemical name: 2-SIMes
• Formula: C25 H31 B N2 P S
• Calculated formula: C25 H31 B N2 P 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: 7.5149 ± 0.0001 Å
• b: 19.1431 ± 0.0002 Å
• c: 17.1323 ± 0.0001 Å
• α: 90°
• β: 90.562 ± 0.001°
• γ: 90°
• Cell volume: 2464.51 ± 0.04 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 99.99 ± 0.1 K
• Number of distinct elements: 6
• 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: 0.0441
• Residual factor for significantly intense reflections: 0.0418
• Weighted residual factors for significantly intense reflections: 0.1144
• Weighted residual factors for all reflections included in the refinement: 0.1159
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No