Information card for entry 4025926

Structure parameters

• Formula: C40 H72 Li4 O8
• Calculated formula: C40 H72 Li4 O8
• SMILES: [O]123C(=CC=C([O]45[Li]1([O]16C(=CC=C([O]([Li]24[O]2CCCC2)([Li]31[O]1CCCC1)[Li]56[O]1CCCC1)C(C)(C)C)C(C)(C)C)[O]1CCCC1)C(C)(C)C)C(C)(C)C
• Title of publication: Synthesis, Characterization, and Reaction of a Ketone-Derived 1,4-Dienolate Compound
• Authors of publication: Gerald Kagan; Weibin Li; Chengzao Sun; Russell Hopson; Paul G. Williard
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2011
• Journal volume: 76
• Pages of publication: 65 - 70
• a: 19.739 ± 0.003 Å
• b: 11.6636 ± 0.0018 Å
• c: 19.941 ± 0.003 Å
• α: 90°
• β: 98.303 ± 0.006°
• γ: 90°
• Cell volume: 4542.9 ± 1.2 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 2 K
• Number of distinct elements: 4
• 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: 0.1917
• Residual factor for significantly intense reflections: 0.0801
• Weighted residual factors for significantly intense reflections: 0.1977
• Weighted residual factors for all reflections included in the refinement: 0.2397
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No