Information card for entry 7116419

Structure parameters

• Formula: C11 H13 B Cl2 N2
• Calculated formula: C11 H13 B Cl2 N2
• SMILES: [B](Cl)(Cl)(c1ccccc1)=C1N(C=CN1C)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 Deisshurst; Christian Horl; Thomas Kramer
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 1627
• a: 7.839 ± 0.0006 Å
• b: 16.0342 ± 0.0012 Å
• c: 9.5567 ± 0.0007 Å
• α: 90°
• β: 96.056 ± 0.003°
• γ: 90°
• Cell volume: 1194.5 ± 0.16 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0393
• Residual factor for significantly intense reflections: 0.0343
• Weighted residual factors for significantly intense reflections: 0.0947
• Weighted residual factors for all reflections included in the refinement: 0.0981
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No