Information card for entry 1556501

Structure parameters

• Common name: Dipp-Me-KetoImine
• Chemical name: 2-(2,6-diisopropylphenyl)-3-methylpent-2-en-4-one
• Formula: C18 H27 N O
• Calculated formula: C18 H27 N O
• SMILES: O=C(C)/C(C)=C(\Nc1c(cccc1C(C)C)C(C)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: 6.7423 ± 0.0004 Å
• b: 13.9706 ± 0.0008 Å
• c: 18.0631 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1701.44 ± 0.17 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• 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: 0.0454
• Residual factor for significantly intense reflections: 0.0407
• Weighted residual factors for significantly intense reflections: 0.1129
• Weighted residual factors for all reflections included in the refinement: 0.1172
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No