Information card for entry 1503884

Structure parameters

• Common name: [(1-Am-3-M-1,2,3-Triaz)]2B12H12.(CH3CN)2
• Formula: C10 H32 B12 N10
• Calculated formula: C10 H32 B12 N10
• SMILES: n1(N)n[n+](cc1)C.N#CC.n1(n[n+](cc1)C)N.N#CC.[BH]1234[BH]567[BH]891[BH]1%102[BH]2%113[BH]346[BH]46%11[BH]%11%12%13[BH]58([BH]91%11[BH]%1024%12)[BH]736%13
• 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: 11.59 ± 0.005 Å
• b: 8.959 ± 0.004 Å
• c: 12.229 ± 0.005 Å
• α: 90°
• β: 102.668 ± 0.009°
• γ: 90°
• Cell volume: 1238.9 ± 0.9 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1202
• Residual factor for significantly intense reflections: 0.0628
• Weighted residual factors for significantly intense reflections: 0.1692
• Weighted residual factors for all reflections included in the refinement: 0.1993
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No