Information card for entry 4115295

Structure parameters

• Chemical name: Bis(tetrahydrofuran)hydronium hexabromocarborane
• Formula: C9 H23 B11 Br6 O2
• Calculated formula: C9 H22 B11 Br6 O2
• SMILES: Br[B]1234[BH]567[BH]89%10[BH]%11%12%13[BH]%14%15%16[BH]15([B]12%14(Br)[B]2%11%15(Br)[B]58%12(Br)[B]369(Br)[B]4125Br)[CH]7%10%13%16.O1CCCC1.O1CCCC1
• 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: 12.1524 ± 0.0001 Å
• b: 24.9529 ± 0.0002 Å
• c: 17.1935 ± 0.0002 Å
• α: 90°
• β: 108.35 ± 0.001°
• γ: 90°
• Cell volume: 4948.6 ± 0.09 ų
• Cell temperature: 203 ± 2 K
• Ambient diffraction temperature: 203 ± 2 K
• Number of distinct elements: 5
• 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: 0.1025
• Residual factor for significantly intense reflections: 0.0496
• Weighted residual factors for significantly intense reflections: 0.0887
• Weighted residual factors for all reflections included in the refinement: 0.1067
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No