Information card for entry 1546447

Structure parameters

• Formula: C14 H20 B N3 S2
• Calculated formula: C14 H20 B N3 S2
• SMILES: S([B](SCC)(=C1N(c2ccccc2N1C)C)C#N)CC
• Title of publication: Completing the series of boron-nucleophilic cyanoborates: Boryl anions of type (NHC)−B(CN)2−
• Authors of publication: Böser, Richard; Haufe, Lisa Cathrin; Freytag, Matthias; Jones, P. G.; Hörner, Gerald; René, Frank
• Journal of publication: Chem. Sci.
• Year of publication: 2017
• a: 10.4737 ± 0.0002 Å
• b: 12.0926 ± 0.0002 Å
• c: 13.1679 ± 0.0003 Å
• α: 90°
• β: 104.764 ± 0.002°
• γ: 90°
• Cell volume: 1612.71 ± 0.06 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: 0.044
• Residual factor for significantly intense reflections: 0.0364
• Weighted residual factors for significantly intense reflections: 0.0836
• Weighted residual factors for all reflections included in the refinement: 0.0868
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No