Information card for entry 1566365

Structure parameters

• Formula: C42 H71 B2 Cs2 F2 N3
• Calculated formula: C42 H71 B2 Cs2 F2 N3
• Title of publication: Developing organoboranes as phase transfer catalysts for nucleophilic fluorination using CsF
• Authors of publication: Kirschner, Sven; Peters, Matthew; Yuan, Kang; Uzelac, Marina; Ingleson, Michael J.
• Journal of publication: Chemical Science
• Year of publication: 2022
• a: 10.5055 ± 0.001 Å
• b: 17.6861 ± 0.0018 Å
• c: 24.528 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4557.3 ± 0.7 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0255
• Residual factor for significantly intense reflections: 0.0235
• Weighted residual factors for significantly intense reflections: 0.0552
• Weighted residual factors for all reflections included in the refinement: 0.056
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No