Information card for entry 7116420

Structure parameters

• Formula: C13 H17 B Cl2 N2
• Calculated formula: C13 H17 B Cl2 N2
• SMILES: [B](Cl)(Cl)(c1ccccc1)=C1N(C(=C(N1C)C)C)C
• 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: 15.0371 ± 0.0015 Å
• b: 7.5273 ± 0.0008 Å
• c: 13.1615 ± 0.0014 Å
• α: 90°
• β: 108.431 ± 0.004°
• γ: 90°
• Cell volume: 1413.3 ± 0.3 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 5
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0312
• Residual factor for significantly intense reflections: 0.0298
• Weighted residual factors for significantly intense reflections: 0.0721
• Weighted residual factors for all reflections included in the refinement: 0.0729
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No