Information card for entry 7059426

Structure parameters

• Formula: C16 H8 F2 N4
• Calculated formula: C16 H8 F2 N4
• Title of publication: Synthesis, crystal structure, and optical properties of fluorinated poly(pyrazole) ligands and in silico assessment of their affinity for volatile organic compounds
• Authors of publication: Pedrini, Alessandro; Maspero, Angelo; Bracco, Silvia; Comotti, Angelina; Galli, Simona; Marchiò, Luciano; Nardo, Luca; Penoni, Andrea; Scapinello, Luca; Sozzani, Piero; Vesco, Guglielmo; Mella, Massimo
• Journal of publication: New Journal of Chemistry
• Year of publication: 2020
• Journal volume: 44
• Journal issue: 16
• Pages of publication: 6443 - 6455
• a: 7.913 ± 0.006 Å
• b: 5.411 ± 0.003 Å
• c: 15.519 ± 0.011 Å
• α: 90°
• β: 102.2 ± 0.013°
• γ: 90°
• Cell volume: 649.5 ± 0.8 ų
• Cell temperature: 190 K
• Ambient diffraction temperature: 190 K
• Number of distinct elements: 4
• 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: 0.0604
• Residual factor for significantly intense reflections: 0.0447
• Weighted residual factors for significantly intense reflections: 0.1018
• Weighted residual factors for all reflections included in the refinement: 0.1092
• 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: Yes
• Has Fobs: No