Information card for entry 1549402

Structure parameters

• Formula: C18 H16 O5
• Calculated formula: C18 H16 O5
• SMILES: COc1ccc(cc1)C(/C=C(/c1ccc(cc1)C(=O)OC)O)=O
• Title of publication: β-Diketone derivatives: influence of the chelating group on the photophysical and mechanofluorochromic properties.
• Authors of publication: Louis, Marine; Guillot, Régis; Métivier, Rémi; Allain, Clémence
• Journal of publication: Photochemical & photobiological sciences : Official journal of the European Photochemistry Association and the European Society for Photobiology
• Year of publication: 2018
• Journal volume: 17
• Journal issue: 6
• Pages of publication: 822 - 828
• a: 34.531 ± 0.003 Å
• b: 7.371 ± 0.0007 Å
• c: 11.7082 ± 0.0009 Å
• α: 90°
• β: 100.238 ± 0.009°
• γ: 90°
• Cell volume: 2932.6 ± 0.4 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 3
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0755
• Residual factor for significantly intense reflections: 0.0619
• Weighted residual factors for significantly intense reflections: 0.1463
• Weighted residual factors for all reflections included in the refinement: 0.1523
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No