Information card for entry 4336237

Structure parameters

• Chemical name: tetraethylammonium 12-cyano-1-carba-closo-dodecaborate (Et4NCB11H11CN)
• Formula: C10 H31 B11 N2
• Calculated formula: C10 H31 B11 N2
• SMILES: [N+](CC)(CC)(CC)CC.[BH]1234[B]567([BH]89%10[BH]%11%12%13[BH]%14%158[BH]8%16%17[BH]15([BH]7%10%15%16)[BH]14%17[CH]%11%148[BH]3%131[BH]269%12)C#N
• Title of publication: Copper-Promoted Cyanation of a Boron Cluster: Synthesis, X-ray Structure, and Reactivity of 12-CN-closo-CHB11H10-
• Authors of publication: Aaron J. Rosenbaum; Douglas H. Juers; Marcus A. Juhasz
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 10717 - 10719
• a: 8.85709 ± 0.00018 Å
• b: 10.5712 ± 0.0002 Å
• c: 10.0588 ± 0.0002 Å
• α: 90°
• β: 91.029 ± 0.0018°
• γ: 90°
• Cell volume: 941.65 ± 0.03 ų
• Cell temperature: 298 ± 1 K
• Ambient diffraction temperature: 298 ± 1 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0577
• Residual factor for significantly intense reflections: 0.0503
• Weighted residual factors for all reflections included in the refinement: 0.1446
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9778
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes