Information card for entry 7105454

Structure parameters

• Formula: C27 H24 B11 Br11
• Calculated formula: C27 H24 B11 Br11
• SMILES: Br[B]1234[CH]567[B]891(Br)[B]1%102(Br)[B]2%113(Br)[B]345(Br)[B]457(Br)[B]769(Br)[B]681(Br)[B]1%102(Br)[B]%1134(Br)[B]5761Br.[C+](c1ccccc1)(c1ccccc1)c1ccccc1.c1(ccccc1)C
• Title of publication: Improved methods for the halogenation of the [HCB(11)H(11)](-) anion.
• Authors of publication: Gu, Weixing; McCulloch, Billy J; Reibenspies, Joseph H; Ozerov, Oleg V
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2010
• Journal volume: 46
• Journal issue: 16
• Pages of publication: 2820 - 2822
• a: 13.968 ± 0.005 Å
• b: 21.852 ± 0.005 Å
• c: 13.127 ± 0.005 Å
• α: 90 ± 0.005°
• β: 96.936 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 3977 ± 2 ų
• Cell temperature: 70 ± 2 K
• Ambient diffraction temperature: 70 ± 2 K
• Number of distinct elements: 4
• 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: 0.0544
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for significantly intense reflections: 0.0767
• Weighted residual factors for all reflections included in the refinement: 0.0859
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No