Information card for entry 7059425

Structure parameters

• Formula: C16 H6 F4 N4
• Calculated formula: C16 H6 F4 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: 13.3901 ± 0.0006 Å
• b: 6.3395 ± 0.0003 Å
• c: 7.8929 ± 0.0003 Å
• α: 90°
• β: 93.316 ± 0.002°
• γ: 90°
• Cell volume: 668.88 ± 0.05 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: 0.057
• Residual factor for significantly intense reflections: 0.0508
• Weighted residual factors for significantly intense reflections: 0.1386
• Weighted residual factors for all reflections included in the refinement: 0.1449
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No