Information card for entry 1502990

Structure parameters

• Formula: C8 H12 B12 F12 N8
• Calculated formula: C8 H12 B12 F12 N8
• SMILES: [B]1234([B]567([B]891([B]1%10%11([B]%1258(F)[B]58%11([B]%11%13%10([B]291(F)[B]13%11([B]25%13([B]6%128([B]4712F)F)F)F)F)F)F)F)F)F.n1(N)c[n+](nc1)CC#CCn1nc[n+](N)c1
• 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: 17.066 ± 0.0013 Å
• b: 14.6477 ± 0.0012 Å
• c: 17.8123 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4452.7 ± 0.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.063
• Residual factor for significantly intense reflections: 0.0468
• Weighted residual factors for significantly intense reflections: 0.1313
• Weighted residual factors for all reflections included in the refinement: 0.1444
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No