Information card for entry 1556500

Structure parameters

• Chemical name: 2-(2,4,6-trimethylphenyl)pent-2-en-4-one
• Formula: C14 H19 N O
• Calculated formula: C14 H19 N O
• SMILES: O=C(C)/C=C(\Nc1c(C)cc(cc1C)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: 10.0068 ± 0.0006 Å
• b: 9.8961 ± 0.0006 Å
• c: 12.7933 ± 0.0008 Å
• α: 90°
• β: 99.138 ± 0.001°
• γ: 90°
• Cell volume: 1250.82 ± 0.13 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0554
• Residual factor for significantly intense reflections: 0.0462
• Weighted residual factors for significantly intense reflections: 0.1263
• Weighted residual factors for all reflections included in the refinement: 0.1349
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No