Information card for entry 7120545

Structure parameters

• Formula: C18 H14 N2 O3
• Calculated formula: C18 H14 N2 O3
• SMILES: Oc1ccc2ccccc2c1C=NN=Cc1c(O)c(O)ccc1
• Title of publication: A new multitalented azine ligand: elastic bending, single-crystal-to-single-crystal transformation and a fluorescence turn–on Al(III) sensor
• Authors of publication: Saini, Anoop Kumar; Natarajan, Kaushik; Mobin, Shaikh M.
• Journal of publication: Chem. Commun.
• Year of publication: 2017
• a: 14.649 ± 0.0013 Å
• b: 5.001 ± 0.0004 Å
• c: 21.4358 ± 0.0017 Å
• α: 90°
• β: 108.746 ± 0.009°
• γ: 90°
• Cell volume: 1487.1 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.1311
• Residual factor for significantly intense reflections: 0.0685
• Weighted residual factors for significantly intense reflections: 0.1773
• Weighted residual factors for all reflections included in the refinement: 0.226
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No