Information card for entry 1546451

Structure parameters

• Formula: C46 H68 B2 K2 N8 O12
• Calculated formula: C46 H68 B2 K2 N8 O12
• SMILES: [K]123456([N]#C[B](C#N)=C(N7C)N(c8c7cccc8)C)[O]7CC[O]1CC[O]2CC[O]3CC[O]4CC[O]5(CC7)[K]12345([N]#C[B](C#N)=C(N7C)N(c8c7cccc8)C)[O]7CC[O]1CC[O]2CC[O]3CC[O]4CC[O]56CC7
• 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: 9.0098 ± 0.0001 Å
• b: 22.6206 ± 0.0002 Å
• c: 13.0457 ± 0.0001 Å
• α: 90°
• β: 100.351 ± 0.001°
• γ: 90°
• Cell volume: 2615.54 ± 0.04 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: 0.0395
• Residual factor for significantly intense reflections: 0.0361
• Weighted residual factors for significantly intense reflections: 0.0956
• Weighted residual factors for all reflections included in the refinement: 0.0986
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No