Information card for entry 4102155

Structure parameters

• Formula: C3 H7 B11 Cl12
• Calculated formula: C3 H7 B11 Cl12
• SMILES: [B]1234([B]567([B]89%10([B]%11%12%13([B]%1458(Cl)[B]537([B]374([B]482([CH]169[B]%10%114([B]%1238([B]%13%1457Cl)Cl)Cl)Cl)Cl)Cl)Cl)Cl)Cl)Cl.C[Cl+]C
• Title of publication: Dialkyl Chloronium Ions
• Authors of publication: Evgenii S. Stoyanov; Irina V. Stoyanova; Fook S. Tham; Christopher A. Reed
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 4062 - 4063
• a: 10.2876 ± 0.0003 Å
• b: 13.1974 ± 0.0004 Å
• c: 15.9965 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2171.84 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 57
• Hermann-Mauguin space group symbol: P b c m
• Hall space group symbol: -P 2c 2b
• Residual factor for all reflections: 0.0301
• Residual factor for significantly intense reflections: 0.0245
• Weighted residual factors for significantly intense reflections: 0.0603
• Weighted residual factors for all reflections included in the refinement: 0.0628
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No