Information card for entry 1546449

Structure parameters

• Formula: C10 H14 B Cl2 I N4
• Calculated formula: C10 H14 B Cl2 I N4
• SMILES: I[B](=C1N(C(C)=C(N1C)C)C)(C#N)C#N.ClCCl
• 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: 10.8977 ± 0.0004 Å
• b: 12.4002 ± 0.0004 Å
• c: 11.6286 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1571.42 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 36
• Hermann-Mauguin space group symbol: C m c 21
• Hall space group symbol: C 2c -2
• Residual factor for all reflections: 0.0184
• Residual factor for significantly intense reflections: 0.0169
• Weighted residual factors for significantly intense reflections: 0.0351
• Weighted residual factors for all reflections included in the refinement: 0.0359
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No