Information card for entry 1503887

Structure parameters

• Common name: [(1-E-3-M-Im)]2B12H12
• Formula: C12 H34 B12 N4
• Calculated formula: C12 H34 B12 N4
• SMILES: n1(C)c[n+](CC)cc1.n1(C)c[n+](CC)cc1.[BH]1234[BH]567[BH]89%10[BH]%1115[BH]158[BH]82%11[BH]2%113[BH]358[BH]591[BH]123[BH]46%11[BH]7%1051
• 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: 8.2681 ± 0.0017 Å
• b: 8.6731 ± 0.0016 Å
• c: 8.8457 ± 0.0016 Å
• α: 69.757 ± 0.002°
• β: 84.526 ± 0.002°
• γ: 67.521 ± 0.001°
• Cell volume: 549.43 ± 0.18 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0544
• Residual factor for significantly intense reflections: 0.0495
• Weighted residual factors for significantly intense reflections: 0.1451
• Weighted residual factors for all reflections included in the refinement: 0.1501
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No