Information card for entry 1502988

Structure parameters

• Formula: C8 H14 B12 F12 N8
• Calculated formula: C8 H14 B12 F12 N8
• SMILES: [B]1234([B]567([B]891([B]1%102(F)[B]2%11%12([B]%13%14%15([B]%16%172([B]5%13([B]68%14([B]9%10%12%15F)F)([B]47%17([B]31%11%16F)F)F)F)F)F)F)F)F.c1n(C/C=C/Cn2c[n+](cn2)N)nc[n+]1N
• Title of publication: Bridged heterocyclium dicationic closo-icosahedral perfluoroborane, borane, and carborane salts via aqueous, open-air benchtop synthesis.
• Authors of publication: Shackelford, Scott A.; Belletire, John L.; Boatz, Jerry A.; Schneider, Stefan; Wheaton, Amanda K.; Wight, Brett A.; Ammon, Herman L.; Peryshkov, Dmitry V.; Strauss, Steven H.
• Journal of publication: Organic letters
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 12
• Pages of publication: 2714 - 2717
• a: 8.2205 ± 0.0007 Å
• b: 12.0272 ± 0.001 Å
• c: 11.6896 ± 0.0009 Å
• α: 90°
• β: 105.839 ± 0.001°
• γ: 90°
• Cell volume: 1111.87 ± 0.16 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• 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: 0.0726
• Residual factor for significantly intense reflections: 0.0483
• Weighted residual factors for significantly intense reflections: 0.1388
• Weighted residual factors for all reflections included in the refinement: 0.1559
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No