Information card for entry 1574414

Structure parameters

• Common name: (SIMes)BH2C(Ph)B(Ph)S(C4PPh3)
• Chemical name: 5
• Formula: C63 H61 B2 N2 P S
• Calculated formula: C63 H61 B2 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: 9.4437 ± 0.0001 Å
• b: 20.1987 ± 0.0001 Å
• c: 26.6309 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5079.86 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0297
• Residual factor for significantly intense reflections: 0.0291
• Weighted residual factors for significantly intense reflections: 0.0801
• Weighted residual factors for all reflections included in the refinement: 0.0805
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Diffraction radiation X-ray symbol: K-L~2,3~
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No