Information card for entry 1503883

Structure parameters

• Common name: [(1-M-4-Am-1,2,4-Triaz)]2B12H12
• Formula: C6 H26 B12 N8
• Calculated formula: C6 H26 B12 N8
• SMILES: [BH]1234[BH]567[BH]891[BH]1%10%11[BH]%12%13%14[BH]%15%161[BH]1%17%12[BH]25([BH]6%131[BH]79%11%14)[BH]4%16%17[BH]38%10%15.c1n[n+](cn1N)C.c1nn(c[n+]1N)C
• Title of publication: Pairing heterocyclic cations with closo-icosahedral borane and carborane anions. i. benchtop aqueous synthesis of binary triazolium and imidazolium salts with limited water solubility.
• Authors of publication: Shackelford, Scott A.; Belletire, John L.; Boatz, Jerry A.; Schneider, Stefan; Wheaton, Amanda K.; Wight, Brett A.; Hudgens, Leslie M.; Ammon, Herman L.; Strauss, Steven H.
• Journal of publication: Organic letters
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 12
• Pages of publication: 2623 - 2626
• a: 7.036 ± 0.006 Å
• b: 12.707 ± 0.01 Å
• c: 10.176 ± 0.008 Å
• α: 90°
• β: 93.001 ± 0.01°
• γ: 90°
• Cell volume: 908.6 ± 1.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• 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: 0.0831
• Residual factor for significantly intense reflections: 0.0657
• Weighted residual factors for significantly intense reflections: 0.1723
• Weighted residual factors for all reflections included in the refinement: 0.1921
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No