Information card for entry 7154817

Structure parameters

• Chemical name: (1E,4Z)-1-(9-ethyl-9H-carbazol-3-yl)-6,6,6-trifluoro-5-hydroxyhexa-1,4-dien-3-one
• Formula: C20 H16 F3 N O2
• Calculated formula: C20 H16 F3 N O2
• SMILES: C(C(=O)/C=C(/C=C/c1cc2c3ccccc3n(c2cc1)CC)\O)(F)(F)F
• Title of publication: Borondifluoride complexes of hemicurcuminoids as bio-inspired push-pull dyes for bioimaging.
• Authors of publication: Kim, Eunsun; Felouat, Abdellah; Zaborova, Elena; Ribierre, Jean-Charles; Wu, Jeong Weon; Senatore, Sébastien; Matthews, Cédric; Lenne, Pierre-François; Baffert, Carole; Karapetyan, Artak; Giorgi, Michel; Jacquemin, Denis; Ponce-Vargas, Miguel; Guennic, Boris Le; Fages, Frédéric; D'Aléo, Anthony
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2016
• Journal volume: 14
• Journal issue: 4
• Pages of publication: 1311 - 1324
• a: 7.2632 ± 0.0002 Å
• b: 14.5322 ± 0.0004 Å
• c: 16.5698 ± 0.0006 Å
• α: 90°
• β: 91.431 ± 0.001°
• γ: 90°
• Cell volume: 1748.4 ± 0.09 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1311
• Residual factor for significantly intense reflections: 0.0676
• Weighted residual factors for significantly intense reflections: 0.1843
• Weighted residual factors for all reflections included in the refinement: 0.2309
• Goodness-of-fit parameter for all reflections included in the refinement: 1.103
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No