Information card for entry 1556504

Structure parameters

• Chemical name: lithio 2-(2,4,6-trimethylphenylamino)pent-2-en-4-one dimer thf adduct
• Formula: C36 H52 Li2 N2 O4
• Calculated formula: C36 H52 Li2 N2 O4
• SMILES: [Li]12([O]3CCCC3)[O](C(C)=CC(=[N]1c1c(C)cc(C)cc1C)C)[Li]1([O]3CCCC3)[O]2C(C)=CC(=[N]1c1c(C)cc(C)cc1C)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: 8.0148 ± 0.0005 Å
• b: 15.0628 ± 0.0009 Å
• c: 14.5918 ± 0.0009 Å
• α: 90°
• β: 103.855 ± 0.001°
• γ: 90°
• Cell volume: 1710.35 ± 0.18 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• 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: 0.0793
• Residual factor for significantly intense reflections: 0.0495
• Weighted residual factors for significantly intense reflections: 0.1236
• Weighted residual factors for all reflections included in the refinement: 0.1409
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No