Information card for entry 4320693

Structure parameters

• Formula: C8 H15 B10 Br
• Calculated formula: C8 H15 B10 Br
• SMILES: Br[B]1234[C]567([CH]891[BH]1%107[BH]7%116[BH]625[BH]254[BH]438[BH]39%10[BH]81%11[BH]762[BH]5438)c1ccccc1
• Title of publication: Are Halocarboranes Suitable for Substitution Reactions? The Case for 3-I-1,2-closo-C2B10H11: Molecular Orbital Calculations, Aryldehalogenation Reactions,11B NMR Interpretation of closo-Carboranes, and Molecular Structures of 1-Ph-3-Br-1,2-closo-C2B10H10 and 3-Ph-1,2-closo-C2B10H11
• Authors of publication: Clara Viñas; Gemma Barberà; Josep M. Oliva; Francesc Teixidor; Alan J. Welch; Georgina M. Rosair
• Journal of publication: Inorganic Chemistry
• Year of publication: 2001
• Journal volume: 40
• Pages of publication: 6555 - 6562
• a: 7.0131 ± 0.0006 Å
• b: 20.213 ± 0.003 Å
• c: 10.5327 ± 0.0014 Å
• α: 90°
• β: 107.005 ± 0.009°
• γ: 90°
• Cell volume: 1427.8 ± 0.3 ų
• Cell temperature: 160 ± 2 K
• Ambient diffraction temperature: 160 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0636
• Residual factor for significantly intense reflections: 0.0455
• Weighted residual factors for significantly intense reflections: 0.1176
• Weighted residual factors for all reflections included in the refinement: 0.1313
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No