Information card for entry 1503885

Structure parameters

• Common name: [(1-Am-3-H-1,2,3-Triaz)]2B12H12.(H2O)2
• Formula: C4 H26 B12 N8 O2
• Calculated formula: C4 H26 B12 N8 O2
• SMILES: [BH]1234[BH]567[BH]89%10[BH]%11%12%13[BH]%14%158[BH]8%16%11[BH]%111([BH]125[BH]%128%11[BH]7%10%131)[BH]4%15%16[BH]369%14.c1[nH]n[n+](c1)N.O.c1c[nH]n[n+]1N.O
• 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: 7.395 ± 0.0005 Å
• b: 16.8827 ± 0.0012 Å
• c: 7.358 ± 0.0007 Å
• α: 90°
• β: 97.048 ± 0.005°
• γ: 90°
• Cell volume: 911.69 ± 0.12 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: 0.0511
• Residual factor for significantly intense reflections: 0.0508
• Weighted residual factors for significantly intense reflections: 0.1226
• Weighted residual factors for all reflections included in the refinement: 0.123
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No