Information card for entry 1547470

Structure parameters

• Formula: C13 H6 F5 N3 O3
• Calculated formula: C13 H6 F5 N3 O3
• SMILES: c1(c(c(c(c(c1F)F)F)F)F)N/N=C/c1cc(ccc1O)N(=O)=O
• Title of publication: Hydrazine functionalized probes for chromogenic and fluorescent ratiometric sensing of pH and F−: experimental and DFT studies
• Authors of publication: Roy Chowdhury, Additi; Mondal, Amita; Roy, Biswajit Gopal; K, Jagadeesh C. Bose; Mukhopadhyay, Sudit; Banerjee, Priyabrata
• Journal of publication: Photochem. Photobiol. Sci.
• Year of publication: 2017
• a: 8.404 ± 0.002 Å
• b: 13.281 ± 0.003 Å
• c: 11.867 ± 0.003 Å
• α: 90°
• β: 102.612 ± 0.005°
• γ: 90°
• Cell volume: 1292.6 ± 0.5 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: 0.0839
• Residual factor for significantly intense reflections: 0.0751
• Weighted residual factors for significantly intense reflections: 0.2086
• Weighted residual factors for all reflections included in the refinement: 0.2322
• Goodness-of-fit parameter for all reflections included in the refinement: 1.22
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No