Information card for entry 4115294

Structure parameters

• Formula: C9 H27 B11 Cl6 O2
• Calculated formula: C9 H27 B11 Cl6 O2
• Title of publication: Molecular Structure of the Solvated Proton in Isolated Salts. Short, Strong, Low Barrier (SSLB) H-bonds
• Authors of publication: Daniel Stasko; Stephan P. Hoffmann; Kee-Chan Kim; Nathanael L. P. Fackler; Anna S. Larsen; Tatiana Drovetskaya; Fook S. Tham; Christopher A. Reed; Clifton E. F. Rickard; Peter D. W. Boyd; Evgenii S. Stoyanov
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2002
• Journal volume: 124
• Pages of publication: 13869 - 13876
• a: 7.6777 ± 0.0004 Å
• b: 23.502 ± 0.0013 Å
• c: 13.5215 ± 0.0007 Å
• α: 90°
• β: 90.773 ± 0.001°
• γ: 90°
• Cell volume: 2439.6 ± 0.2 ų
• Cell temperature: 198 ± 2 K
• Ambient diffraction temperature: 198 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0666
• Residual factor for significantly intense reflections: 0.0409
• Weighted residual factors for significantly intense reflections: 0.0949
• Weighted residual factors for all reflections included in the refinement: 0.1055
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No