Information card for entry 7011857

Structure parameters

• Chemical name: [NEt4]+[2-Ph-closo-2-CB6H6]-
• Formula: C15 H31 B6 N
• Calculated formula: C15 H31 B6 N
• SMILES: [C]123(c4ccccc4)[BH]456[BH]71[BH]14[BH]45[BH]26[BH]3714.C(C)[N+](CC)(CC)CC
• Title of publication: Monocarbaborane anion chemistry. The substantiation of the C-arylated [PhCB6H6]‒ seven-vertex closo cluster anion by single-crystal synchrotron X-ray diffraction analysis
• Authors of publication: Franken, Andreas; Ormsby, Daniel L.; Kilner, Colin A.; Clegg, William; Thornton-Pett, Mark; Kennedy, John D.
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 2002
• Journal issue: 14
• Pages of publication: 2807
• a: 14.438 ± 0.003 Å
• b: 15.762 ± 0.003 Å
• c: 16.877 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3840.7 ± 1.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0807
• Residual factor for significantly intense reflections: 0.0701
• Weighted residual factors for significantly intense reflections: 0.1792
• Weighted residual factors for all reflections included in the refinement: 0.1877
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 0.6883 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No