Information card for entry 2009145

Structure parameters

• Chemical name: 3-(2-hydroxyphenyl)-1-(2,4-dinitrophenyl)-4-methyl-1H-pyrazole.
• Formula: C16 H12 N4 O5
• Calculated formula: C16 H12 N4 O5
• SMILES: n1n(c2ccc(N(=O)=O)cc2N(=O)=O)cc(c1c1c(O)cccc1)C
• Title of publication: 1-(2,4-Dinitrophenyl)-3-(2-hydroxyphenyl)-4-methyl-1<i>H</i>-pyrazole
• Authors of publication: Jeyakanthan, J.; Velmurugan, D.; Selvi, S.; Perumal, P. T
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 11
• Pages of publication: 1926 - 1928
• a: 7.5598 ± 0.0001 Å
• b: 15.5263 ± 0.0002 Å
• c: 13.0732 ± 0.0002 Å
• α: 90°
• β: 98.1394 ± 0.001°
• γ: 90°
• Cell volume: 1519.02 ± 0.04 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0777
• Residual factor for significantly intense reflections: 0.0524
• Weighted residual factors for all reflections included in the refinement: 0.2397
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes