Information card for entry 7116421

Structure parameters

• Formula: C25 H25 B N2
• Calculated formula: C25 H25 B N2
• SMILES: [CH]1([B]([CH]=1c1ccccc1)(=C1N(C=CN1C)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: 10.68 ± 0.0012 Å
• b: 14.1175 ± 0.0015 Å
• c: 13.6179 ± 0.0015 Å
• α: 90°
• β: 93.975 ± 0.004°
• γ: 90°
• Cell volume: 2048.3 ± 0.4 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: 0.0593
• Residual factor for significantly intense reflections: 0.0416
• Weighted residual factors for significantly intense reflections: 0.0946
• Weighted residual factors for all reflections included in the refinement: 0.1023
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No