Information card for entry 1570815

Structure parameters

• Formula: C46 H36 B F15 N2 O2
• Calculated formula: C46 H36 B F15 N2 O2
• Title of publication: Single electron reduction of NHC-CO₂-borane compounds.
• Authors of publication: Morales, Agustín; Gonçalves, Caroline; Sournia-Saquet, Alix; Vendier, Laure; Lledós, Agustí; Baslé, Olivier; Bontemps, Sébastien
• Journal of publication: Chemical science
• Year of publication: 2024
• Journal volume: 15
• Journal issue: 9
• Pages of publication: 3165 - 3173
• a: 12.0583 ± 0.0001 Å
• b: 16.6138 ± 0.0001 Å
• c: 21.2222 ± 0.0002 Å
• α: 90°
• β: 96.569 ± 0.001°
• γ: 90°
• Cell volume: 4223.62 ± 0.06 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0458
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for all reflections: 0.1088
• Weighted residual factors for significantly intense reflections: 0.1028
• Weighted residual factors for all reflections included in the refinement: 0.1088
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9784
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No