Information card for entry 7715143

Structure parameters

• Formula: C108 H78 Li6 O6
• Calculated formula: C108 H78 Li6 O6
• SMILES: [O]12(C(=C)c3c4ccccc4cc4ccccc34)[Li]3[O]4(C(=C)c5c6ccccc6cc6ccccc56)[Li]5[O]6(C(=C)c7c8ccccc8cc8ccccc78)[Li]1[O]1(C(=C)c7c8ccccc8cc8ccccc78)[Li]6[O]5(C(=C)c5c6ccccc6cc6ccccc56)[Li]4[O]3(C(=C)c3c4ccccc4cc4ccccc34)[Li]21.c1ccccc1.c1ccccc1
• Title of publication: Lithium, sodium and potassium enolate aggregates and monomers: syntheses and structures.
• Authors of publication: Davison, Nathan; Hemingway, Jack M.; Waddell, Paul G.; Lu, Erli
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2024
• Journal volume: 53
• Journal issue: 10
• Pages of publication: 4719 - 4728
• a: 19.4816 ± 0.0005 Å
• b: 16.7761 ± 0.0004 Å
• c: 25.2397 ± 0.0006 Å
• α: 90°
• β: 96.189 ± 0.002°
• γ: 90°
• Cell volume: 8200.9 ± 0.3 ų
• Cell temperature: 150 ± 0.2 K
• Ambient diffraction temperature: 150 ± 0.2 K
• Number of distinct elements: 4
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0523
• Residual factor for significantly intense reflections: 0.0466
• Weighted residual factors for significantly intense reflections: 0.1286
• Weighted residual factors for all reflections included in the refinement: 0.1366
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No