Information card for entry 1572077

Structure parameters

• Formula: C36 H32 B N2
• Calculated formula: C36 H32 B N2
• Title of publication: The forgotten borole: synthesis, properties and reactivity of a 1-boraindene.
• Authors of publication: Wieprecht, Nele; Krummenacher, Ivo; Wüst, Leonie; Michel, Maximilian; Fuchs, Sonja; Nees, Samuel; Härterich, Marcel; Braunschweig, Holger
• Journal of publication: Chemical science
• Year of publication: 2024
• Journal volume: 15
• Journal issue: 31
• Pages of publication: 12496 - 12501
• a: 10.9399 ± 0.0001 Å
• b: 13.5758 ± 0.0002 Å
• c: 19.8961 ± 0.0002 Å
• α: 90°
• β: 104.763 ± 0.001°
• γ: 90°
• Cell volume: 2857.38 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.01 ± 0.1 K
• Number of distinct elements: 4
• 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: 0.0485
• Residual factor for significantly intense reflections: 0.0449
• Weighted residual factors for significantly intense reflections: 0.1147
• Weighted residual factors for all reflections included in the refinement: 0.1175
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No