Information card for entry 7110157

Structure parameters

• Formula: C28.5 H35 B N2
• Calculated formula: C28.5 H35 B N2
• SMILES: [B](=C1N(C=CN1C)C)(C#C)(c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C.c1c(cccc1)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: 11.5165 ± 0.0008 Å
• b: 14.9171 ± 0.0012 Å
• c: 15.0308 ± 0.0011 Å
• α: 93.716 ± 0.004°
• β: 107.248 ± 0.003°
• γ: 99.859 ± 0.003°
• Cell volume: 2411.2 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0575
• Residual factor for significantly intense reflections: 0.0436
• Weighted residual factors for significantly intense reflections: 0.1032
• Weighted residual factors for all reflections included in the refinement: 0.1111
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No