Information card for entry 1546450

Structure parameters

• Formula: C8 H14 B N3 S Si
• Calculated formula: C8 H14 B N3 S Si
• SMILES: [Si]([N]#C[B](SCC)(C#N)C#N)(C)(C)C
• 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: 9.5297 ± 0.0002 Å
• b: 8.5096 ± 0.0002 Å
• c: 16.0181 ± 0.0004 Å
• α: 90°
• β: 94.741 ± 0.002°
• γ: 90°
• Cell volume: 1294.53 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0296
• Residual factor for significantly intense reflections: 0.0267
• Weighted residual factors for significantly intense reflections: 0.0686
• Weighted residual factors for all reflections included in the refinement: 0.0704
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No