Information card for entry 1572073

Structure parameters

• Formula: C31 H24 B N
• Calculated formula: C31 H24 B N
• SMILES: [n]1(ccccc1)[B]1(c2ccccc2)C(=C(c2ccccc2)c2c1cccc2)c1ccccc1
• 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: 13.6258 ± 0.0001 Å
• b: 13.39 ± 0.0002 Å
• c: 12.5357 ± 0.0001 Å
• α: 90°
• β: 98.732 ± 0.001°
• γ: 90°
• Cell volume: 2260.62 ± 0.04 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0319
• Residual factor for significantly intense reflections: 0.0316
• Weighted residual factors for significantly intense reflections: 0.0806
• Weighted residual factors for all reflections included in the refinement: 0.0808
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• 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: No
• Has Fobs: No