Information card for entry 1576379

Structure parameters

• Formula: C39 H31 B N2
• Calculated formula: C39 H31 B N2
• Title of publication: Boraindenes as versatile precursors to benzannulated boron heterocycles
• Authors of publication: Wieprecht, Nele; Krummenacher, Ivo; Wüst, Leonie; Michel, Maximilian; Neder, Marco; Häfner, Andreas; Karg, Jordan; Braunschweig, Holger
• Journal of publication: Chemical Science
• Year of publication: 2025
• a: 9.3787 ± 0.0002 Å
• b: 22.2346 ± 0.0004 Å
• c: 15.4814 ± 0.0003 Å
• α: 90°
• β: 96.206 ± 0.002°
• γ: 90°
• Cell volume: 3209.44 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0739
• Residual factor for significantly intense reflections: 0.06
• Weighted residual factors for significantly intense reflections: 0.1428
• Weighted residual factors for all reflections included in the refinement: 0.1507
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• 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