Information card for entry 1544707

Structure parameters

• Formula: C13 H4 F10 N4 O
• Calculated formula: C13 H4 F10 N4 O
• SMILES: O=C(NNc1c(F)c(F)c(F)c(F)c1F)NNc1c(F)c(F)c(F)c(F)c1F
• Title of publication: A novel ditopic chemosensor for cadmium and fluoride and its possible application as a pH sensor
• Authors of publication: Chowdhury, Additi Roy; Ghosh, Pritam; Paul, Suparna; Bhuyan, Samuzal; Bose K, Jagadeesh C.; Mukhopadhyay, Sudit; Banerjee, Priyabrata
• Journal of publication: Anal. Methods
• Year of publication: 2017
• Journal volume: 9
• Journal issue: 1
• Pages of publication: 124
• a: 14.6959 ± 0.001 Å
• b: 7.2819 ± 0.0006 Å
• c: 13.7456 ± 0.001 Å
• α: 90°
• β: 94.301 ± 0.005°
• γ: 90°
• Cell volume: 1466.83 ± 0.19 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.1002
• Residual factor for significantly intense reflections: 0.0558
• Weighted residual factors for significantly intense reflections: 0.1594
• Weighted residual factors for all reflections included in the refinement: 0.1965
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No