Information card for entry 2019745

Structure parameters

• Chemical name: (<i>E</i>)-1-(4-Chlorophenyl)-3,5-dimethyl-4-[2-(2-nitrophenyl)diazenyl]-1<i>H</i>-pyrazole
• Formula: C17 H14 Cl N5 O2
• Calculated formula: C17 H14 Cl N5 O2
• SMILES: Clc1ccc(n2nc(c(/N=N/c3ccccc3N(=O)=O)c2C)C)cc1
• Title of publication: On substituted pyrazole derivatives. II. (<i>E</i>)-1-(4-{[1-(4-Fluorophenyl)-3,5-dimethyl-1<i>H</i>-pyrazol-4-yl]diazenyl}phenyl)ethanone and (<i>E</i>)-1-(4-chlorophenyl)-3,5-dimethyl-4-[2-(2-nitrophenyl)diazenyl]-1<i>H</i>-pyrazole
• Authors of publication: Bustos, Carlos; Alvarez-Thon, Luis; Oportus, Tania; Mesías-Salazar, Angela; Baggio, Ricardo
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 1
• a: 14.076 ± 0.005 Å
• b: 30.549 ± 0.012 Å
• c: 7.539 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3242 ± 2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 56
• Hermann-Mauguin space group symbol: P c c n
• Hall space group symbol: -P 2ab 2ac
• Residual factor for all reflections: 0.065
• Residual factor for significantly intense reflections: 0.0382
• Weighted residual factors for significantly intense reflections: 0.086
• Weighted residual factors for all reflections included in the refinement: 0.093
• Goodness-of-fit parameter for all reflections included in the refinement: 0.88
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes