Information card for entry 7116422

Structure parameters

• Formula: C27 H29 B N2
• Calculated formula: C27 H29 B N2
• SMILES: [CH]1(=[CH]([B]1(c1ccccc1)=C1N(C(=C(N1C)C)C)C)c1ccccc1)c1ccccc1
• Title of publication: A facile and selective route to remarkably inert monocyclic NHC-stabilized boriranes
• Authors of publication: Holger Braunschweig; Christina Claes; Alexander Damme; Andrea Deissenberger; Rian D. Dewhurst; Christian Horl; Thomas Kramer
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 1627
• a: 11.205 ± 0.004 Å
• b: 13.058 ± 0.004 Å
• c: 16.087 ± 0.007 Å
• α: 90°
• β: 106.498 ± 0.014°
• γ: 90°
• Cell volume: 2256.9 ± 1.5 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: 0.1249
• Residual factor for significantly intense reflections: 0.0533
• Weighted residual factors for significantly intense reflections: 0.1038
• Weighted residual factors for all reflections included in the refinement: 0.1267
• Goodness-of-fit parameter for all reflections included in the refinement: 0.998
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No