Information card for entry 4112513

Structure parameters

• Formula: C Br3 Cl F31 O8 S Sb Te6
• Calculated formula: C Br3 Cl F31 O8 S Sb Te6
• Title of publication: The Syntheses of Carbocations by Use of the Noble-Gas Oxidant, [XeOTeF5][Sb(OTeF5)6]: The Syntheses and Characterization of the CX3+ (X = Cl, Br, OTeF5) and CBr(OTeF5)2+ Cations and Theoretical Studies of CX3+ and BX3 (X = F, Cl, Br, I, OTeF5)
• Authors of publication: Hélène P. A. Mercier; Matthew D. Moran; Gary J. Schrobilgen; Christoph Steinberg; Reijo J. Suontamo
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2004
• Journal volume: 126
• Pages of publication: 5533 - 5548
• a: 18.617 ± 0.006 Å
• b: 9.935 ± 0.003 Å
• c: 19.129 ± 0.007 Å
• α: 90°
• β: 90.781 ± 0.007°
• γ: 90°
• Cell volume: 3538 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• 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: 0.1229
• Residual factor for significantly intense reflections: 0.0621
• Weighted residual factors for significantly intense reflections: 0.1051
• Weighted residual factors for all reflections included in the refinement: 0.1211
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No