Information card for entry 1556506

Structure parameters

• Chemical name: tetrakis(lithio 2-(2,4,6-trimethylphenylamino)pent-2-en-4-one)
• Formula: C63 H80 Li4 N4 O4
• Calculated formula: C63 H80 Li4 N4 O4
• SMILES: CC1=[N](c2c(cc(cc2C)C)C)[Li]23[O]4(C(=C1)C)[Li]15[O]67C(=CC(=[N](c8c(cc(cc8C)C)C)[Li]6([O]62C(=CC(=[N](c2c(cc(cc2C)C)C)[Li]476)C)C)[O]31C(=CC(=[N]5c1c(C)cc(C)cc1C)C)C)C)C.Cc1ccccc1
• 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: 13.753 ± 0.0009 Å
• b: 18.3062 ± 0.0013 Å
• c: 24.0904 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6065.1 ± 0.7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0507
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for significantly intense reflections: 0.099
• Weighted residual factors for all reflections included in the refinement: 0.1077
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No