Information card for entry 4116421

Structure parameters

• Common name: dipyridiniomethane dodecamethyl-closo-decaborate(2-) acetonitrile
• Formula: C25 H51 B12 N3
• Calculated formula: C25 H48 B12 N3
• SMILES: [n+]1(ccccc1)C[n+]1ccccc1.[B]1234(C)[B]567(C)[B]891(C)[B]1%102(C)[B]2%113(C)[B]345(C)[B]45%11([B]%11%102([B]291([B]168(C)[B]734(C)[B]5%1121C)C)C)C.N#CC
• Title of publication: An Icosahedral Array of Methyl Groups Supported by an Aromatic Borane Scaffold: The [closo-B12(CH3)12]2- Ion
• Authors of publication: Toralf Peymann; Carolyn B. Knobler; M. Frederick Hawthorne
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 1999
• Journal volume: 121
• Pages of publication: 5601 - 5602
• a: 9.715 ± 0.007 Å
• b: 15.052 ± 0.01 Å
• c: 22.819 ± 0.015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3337 ± 4 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P c 21 n
• Hall space group symbol: P -2n -2ac
• Residual factor for all reflections: 0.1351
• Residual factor for significantly intense reflections: 0.0735
• Weighted residual factors for all reflections: 0.2316
• Weighted residual factors for significantly intense reflections: 0.1846
• Goodness-of-fit parameter for all reflections: 1.042
• Goodness-of-fit parameter for significantly intense reflections: 1.128
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No