Information card for entry 7154821

Structure parameters

• Chemical name: (E)-2,2-difluoro-6-(4-(methylthio)styryl)-4-phenyl-2H-1,3,2-dioxaborinin-1-ium-2-uide
• Formula: C18 H15 B F2 O2 S
• Calculated formula: C18 H15 B F2 O2 S
• SMILES: C1(c2ccccc2)=CC(/C=C/c2ccc(cc2)SC)=[O][B](O1)(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: 8.058 ± 0.0002 Å
• b: 11.8497 ± 0.0003 Å
• c: 17.433 ± 0.0005 Å
• α: 90°
• β: 104.565 ± 0.001°
• γ: 90°
• Cell volume: 1611.09 ± 0.07 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.0964
• Residual factor for significantly intense reflections: 0.0501
• Weighted residual factors for significantly intense reflections: 0.1161
• Weighted residual factors for all reflections included in the refinement: 0.1385
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No