Information card for entry 4115296

Structure parameters

• Formula: C27 H27 B11 Cl6 O2
• Calculated formula: C27 H27 B11 Cl6 O2
• SMILES: [CH]1234[BH]567[BH]891[BH]1%102[BH]2%113[BH]345[B]456(Cl)[B]678(Cl)[B]791(Cl)[B]1%102(Cl)[B]%1134(Cl)[B]5671Cl.[OH+]=C(c1ccccc1)c1ccccc1.C(=O)(c1ccccc1)c1ccccc1
• 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: 9.9028 ± 0.0005 Å
• b: 13.8281 ± 0.0007 Å
• c: 13.9213 ± 0.0007 Å
• α: 68.214 ± 0.001°
• β: 74.937 ± 0.001°
• γ: 84.967 ± 0.002°
• Cell volume: 1709.28 ± 0.15 ų
• Cell temperature: 198 ± 2 K
• Ambient diffraction temperature: 198 ± 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: 0.0922
• Residual factor for significantly intense reflections: 0.0536
• Weighted residual factors for significantly intense reflections: 0.1236
• Weighted residual factors for all reflections included in the refinement: 0.141
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No