Information card for entry 7060713

Structure parameters

• Formula: C17 H15 F3 N2 O
• Calculated formula: C17 H15 F3 N2 O
• SMILES: FC(F)(F)C(=O)C(=N\Nc1cc(c(cc1)C)C)\c1ccccc1
• Title of publication: Studies of novel trifluoroacetylated diaryl hydrazone molecular photoswitches in solution and in the solid state
• Authors of publication: Accorsi, Gianluca; Capodilupo, Agostina-Lina; Claramunt, Rosa María; Clarkson, Guy J.; Farrán, A.; Gatti, Francesco G.; León, Salvador; Venturi, Silvia
• Journal of publication: New Journal of Chemistry
• Year of publication: 2021
• Journal volume: 45
• Journal issue: 28
• Pages of publication: 12471 - 12478
• a: 12.5454 ± 0.0002 Å
• b: 8.1267 ± 0.00015 Å
• c: 15.8452 ± 0.0002 Å
• α: 90°
• β: 108.614 ± 0.0017°
• γ: 90°
• Cell volume: 1530.96 ± 0.04 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0407
• Residual factor for significantly intense reflections: 0.0387
• Weighted residual factors for significantly intense reflections: 0.1018
• Weighted residual factors for all reflections included in the refinement: 0.1042
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No