Information card for entry 1546455

Structure parameters

• Formula: C20 H30 B Cl2 N4 P
• Calculated formula: C20 H30 B Cl2 N4 P
• SMILES: [B](P(C(C)(C)C)C(C)(C)C)(=C1N(c2ccccc2N1C)C)(C#N)C#N.C(Cl)Cl
• 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: 31.987 ± 0.002 Å
• b: 8.6554 ± 0.0006 Å
• c: 16.7007 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4623.8 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.05
• Residual factor for significantly intense reflections: 0.0393
• Weighted residual factors for significantly intense reflections: 0.0927
• Weighted residual factors for all reflections included in the refinement: 0.099
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No