Information card for entry 1501772

Structure parameters

• Formula: C32 H50 Li O4
• Calculated formula: C32 H50 Li O4
• SMILES: c1(ccccc1)c1ccccc1.[Li]([O]1CCCCC1)([O]1CCCCC1)([O]1CCCCC1)[O]1CCCCC1
• Title of publication: On the nature of lithium biphenyl in ethereal solvents. A critical analysis unifying DFT calculations, physicochemical data in solution, and a X-ray structure.
• Authors of publication: de la Viuda, Mónica; Yus, Miguel; Guijarro, Albert
• Journal of publication: The journal of physical chemistry. B
• Year of publication: 2011
• Journal volume: 115
• Journal issue: 49
• Pages of publication: 14610 - 14616
• a: 19.191 ± 0.002 Å
• b: 9.8248 ± 0.0011 Å
• c: 17.327 ± 0.002 Å
• α: 90°
• β: 110.442 ± 0.002°
• γ: 90°
• Cell volume: 3061.2 ± 0.6 ų
• Cell temperature: 173 ± 1 K
• Ambient diffraction temperature: 173 ± 1 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0799
• Residual factor for significantly intense reflections: 0.0444
• Weighted residual factors for significantly intense reflections: 0.1015
• Weighted residual factors for all reflections included in the refinement: 0.1166
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No