Information card for entry 7225657

Structure parameters

• Chemical name: 1,5-bis(trifluoromethyl)-3-[dimethylaminophenyl] methylene-2,4-pentanedione
• Formula: C14 H11 F6 N O2
• Calculated formula: C14 H11 F6 N O2
• SMILES: FC(F)(F)C(=O)/C(=C/c1ccc(N(C)C)cc1)C(=O)C(F)(F)F
• Title of publication: Long-living optical gain induced by solvent viscosity in a push-pull molecule.
• Authors of publication: Mróz, M M; Benedini, S.; Forni, A.; Botta, C.; Pasini, D.; Cariati, E.; Virgili, T.
• Journal of publication: Physical chemistry chemical physics : PCCP
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 27
• Pages of publication: 18289 - 18296
• a: 8.84 ± 0.0005 Å
• b: 15.0313 ± 0.0009 Å
• c: 11.9237 ± 0.0007 Å
• α: 90°
• β: 111.183 ± 0.001°
• γ: 90°
• Cell volume: 1477.33 ± 0.15 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• 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: 0.0515
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.1095
• Weighted residual factors for all reflections included in the refinement: 0.1188
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No