Information card for entry 4111725

Structure parameters

• Formula: C25 H28 B11 Cl11 O
• Calculated formula: C25 H28 B11 Cl11 O
• Title of publication: The Structure of the H3O+ Hydronium Ion in Benzene
• Authors of publication: Evgenii S. Stoyanov; Stephan P. Hoffmann; Kee-Chan Kim; Fook S. Tham; Christopher A. Reed
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2005
• Journal volume: 127
• Pages of publication: 7664 - 7665
• a: 9.4895 ± 0.0014 Å
• b: 12.416 ± 0.0017 Å
• c: 17.999 ± 0.003 Å
• α: 73.906 ± 0.003°
• β: 80.344 ± 0.003°
• γ: 75.092 ± 0.003°
• Cell volume: 1958.3 ± 0.5 ų
• Cell temperature: 233 ± 2 K
• Ambient diffraction temperature: 233 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0603
• Residual factor for significantly intense reflections: 0.0373
• Weighted residual factors for significantly intense reflections: 0.0921
• Weighted residual factors for all reflections included in the refinement: 0.1082
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No