Information card for entry 4108305

Structure parameters

• Formula: C H8 B11 Cl11 O3
• Calculated formula: C H8 B11 Cl11 O3
• SMILES: [CH]1234[B]567([B]891([B]1%102([B]2%113([B]345([B]456([B]678([B]791([B]1%102([B]%1134([B]5671Cl)Cl)Cl)Cl)Cl)Cl)Cl)Cl)Cl)Cl)Cl.[OH3+].O.O
• Title of publication: The Nature of the Hydrated Proton H(aq)+ in Organic Solvents
• 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: 2008
• Journal volume: 130
• Pages of publication: 12128 - 12138
• a: 13.1286 ± 0.0004 Å
• b: 10.2028 ± 0.0003 Å
• c: 15.7311 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2107.16 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.019
• Residual factor for significantly intense reflections: 0.0175
• Weighted residual factors for significantly intense reflections: 0.0434
• Weighted residual factors for all reflections included in the refinement: 0.0442
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No