Information card for entry 7110159

Structure parameters

• Formula: C96 H108 B2 N4
• Calculated formula: C96 H108 B2 N4
• 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: 22.913 ± 0.013 Å
• b: 14.472 ± 0.009 Å
• c: 24.947 ± 0.014 Å
• α: 90°
• β: 104.38 ± 0.012°
• γ: 90°
• Cell volume: 8013 ± 8 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.209
• Residual factor for significantly intense reflections: 0.0878
• Weighted residual factors for significantly intense reflections: 0.2359
• Weighted residual factors for all reflections included in the refinement: 0.3028
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No