Information card for entry 4125550

Structure parameters

• Formula: C22 H16 F4 N4
• Calculated formula: C22 H16 F4 N4
• SMILES: Fc1c(F)c(F)c(F)c2c(nn(c3ccccc3)c12)/N=N/c1c(cc(cc1C)C)C
• Title of publication: Arylazoindazole Photoswitches: Facile Synthesis and Functionalization via SNAr Substitution.
• Authors of publication: Travieso-Puente, Raquel; Budzak, Simon; Chen, Juan; Stacko, Peter; Jastrzebski, Johann T. B. H.; Jacquemin, Denis; Otten, Edwin
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• a: 13.194 ± 0.003 Å
• b: 38.114 ± 0.007 Å
• c: 14.65 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7367 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0963
• Residual factor for significantly intense reflections: 0.0537
• Weighted residual factors for significantly intense reflections: 0.1132
• Weighted residual factors for all reflections included in the refinement: 0.1274
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No