Information card for entry 7110156

Structure parameters

• Formula: C20 H23 B
• Calculated formula: C20 H23 B
• SMILES: B(C#C)(c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C
• Title of publication: Diverse reactions of N-heterocyclic carbenes with an alkynylborane and isolation of a reactive zwitterionic borataallene
• Authors of publication: Rudiger Bertermann; Holger Braunschweig; Christopher K. L. Brown; Alexander Damme; Rian D. Dewhurst; Christian Horl; Thomas Kramer; Ivo Krummenacher; Bernd Pfaffinger; Krzysztof Radacki
• Journal of publication: Chem.Commun.
• Year of publication: 2013
• Journal volume: 50
• Pages of publication: 97
• a: 8.5068 ± 0.0019 Å
• b: 12.799 ± 0.003 Å
• c: 15.65 ± 0.006 Å
• α: 79.59 ± 0.01°
• β: 89.075 ± 0.013°
• γ: 88.211 ± 0.011°
• Cell volume: 1675 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0499
• Residual factor for significantly intense reflections: 0.0406
• Weighted residual factors for significantly intense reflections: 0.0988
• Weighted residual factors for all reflections included in the refinement: 0.1045
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No