Information card for entry 4114475

Structure parameters

• Formula: C12 H12 B F4 Li O6
• Calculated formula: C8 H20 B F4 Li O4
• SMILES: [F]([B](F)(F)F)[Li]12([O](C)CC[O]1C)[O](C)CC[O]2C
• Title of publication: Hemilabile Ligands in Organolithium Chemistry: Substituent Effects on Lithium Ion Chelation
• Authors of publication: Antonio Ramírez; Emil Lobkovsky; David B. Collum
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2003
• Journal volume: 125
• Pages of publication: 15376 - 15387
• a: 7.8788 ± 0.0002 Å
• b: 13.4921 ± 0.0003 Å
• c: 12.9381 ± 0.0003 Å
• α: 90°
• β: 91.507 ± 0.002°
• γ: 90°
• Cell volume: 1374.86 ± 0.06 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• 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: 0.0592
• Residual factor for significantly intense reflections: 0.0467
• Weighted residual factors for significantly intense reflections: 0.1285
• Weighted residual factors for all reflections included in the refinement: 0.1366
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No