Information card for entry 1546443

Structure parameters

• Formula: C15 H25 B N2 S3
• Calculated formula: C15 H25 B N2 S3
• SMILES: S([B](SCC)(SCC)=C1N(c2ccccc2N1C)C)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: 8.4435 ± 0.0002 Å
• b: 8.577 ± 0.0002 Å
• c: 12.2867 ± 0.0003 Å
• α: 84.407 ± 0.002°
• β: 89.589 ± 0.002°
• γ: 82.07 ± 0.002°
• Cell volume: 877.08 ± 0.04 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0357
• Residual factor for significantly intense reflections: 0.0296
• Weighted residual factors for significantly intense reflections: 0.0716
• Weighted residual factors for all reflections included in the refinement: 0.075
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No