Information card for entry 1556503

Structure parameters

• Chemical name: lithio 2-(2,6-triisopropylphenylamino)pent-2-en-4-one dimer thf adduct
• Formula: C42 H64 Li2 N2 O4
• Calculated formula: C42 H64 Li2 N2 O4
• SMILES: [O]12C(=CC(=[N](c3c(C(C)C)cccc3C(C)C)[Li]2([O]2[Li]1([O]1CCCC1)[N](=C(C)C=C2C)c1c(C(C)C)cccc1C(C)C)[O]1CCCC1)C)C
• Title of publication: Backbone-Substituted beta-Ketoimines and Ketoiminate Clusters: Transoid Li2O2 Squares and D2-Symmetric Li4O4 Cubanes. Synthesis, Crystallography and DFT Calculations
• Authors of publication: Gietz, T.; Boere, R.T.
• Journal of publication: Inorganics
• Year of publication: 2017
• Journal volume: 5
• Pages of publication: 30
• a: 9.406 ± 0.0008 Å
• b: 10.7931 ± 0.0009 Å
• c: 11.9959 ± 0.001 Å
• α: 69.04 ± 0.001°
• β: 73.616 ± 0.001°
• γ: 67.016 ± 0.001°
• Cell volume: 1032.5 ± 0.15 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0695
• Residual factor for significantly intense reflections: 0.0464
• Weighted residual factors for significantly intense reflections: 0.1144
• Weighted residual factors for all reflections included in the refinement: 0.1274
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No