Information card for entry 2212517

Structure parameters

• Chemical name: 3,5-Dimethyl-1-(4-nitrophenyl)-4-[(E)-(2,3,4,5,6-pentafluorophenyl)diazenyl]- 1H-pyrazole
• Formula: C17 H10 F5 N5 O2
• Calculated formula: C17 H10 F5 N5 O2
• SMILES: Fc1c(n2nc(c(N=Nc3ccc(N(=O)=O)cc3)c2C)C)c(F)c(F)c(F)c1F
• Title of publication: 3,5-Dimethyl-1-(4-nitrophenyl)-4-[(<i>E</i>)-(2,3,4,5,6-pentafluorophenyl)diazenyl]-1<i>H</i>-pyrazole
• Authors of publication: Bustos, Carlos; Sánchez, Cristian; Schott, Eduardo; Alvarez-Thon, Luis; Fuentealba, Mauricio
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 3
• Pages of publication: o1138 - o1139
• a: 5.9868 ± 0.0016 Å
• b: 15.073 ± 0.004 Å
• c: 19.01 ± 0.005 Å
• α: 90°
• β: 92.557 ± 0.004°
• γ: 90°
• Cell volume: 1713.7 ± 0.8 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 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: 0.1267
• Residual factor for significantly intense reflections: 0.0612
• Weighted residual factors for significantly intense reflections: 0.1289
• Weighted residual factors for all reflections included in the refinement: 0.1496
• Goodness-of-fit parameter for all reflections included in the refinement: 0.98
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes