Information card for entry 2009079

Structure parameters

• Chemical name: 3-(2-hydroxyphenyl)-1-(2,4-dinitrophenyl)-1H-pyrazole-4-carboxaldehyde
• Formula: C16 H10 N4 O6
• Calculated formula: C16 H10 N4 O6
• SMILES: Oc1c(cccc1)c1nn(cc1C=O)c1c(N(=O)=O)cc(N(=O)=O)cc1
• Title of publication: 1-(2,4-Dinitrophenyl)-3-(2-hydroxyphenyl)-1<i>H</i>-pyrazole-4-carbaldehyde
• Authors of publication: Shanmuga Sundara Raj, S.; Jeyakanthan, J.; Selvi, S.; Velmurugan, D.; Fun, H.-K; Perumal, P. T
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 10
• Pages of publication: 1667 - 1669
• a: 6.3799 ± 0.0001 Å
• b: 14.9302 ± 0.0002 Å
• c: 16.108 ± 0.0002 Å
• α: 90°
• β: 91.636 ± 0.001°
• γ: 90°
• Cell volume: 1533.71 ± 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: 0.0796
• Residual factor for significantly intense reflections: 0.0553
• Weighted residual factors for all reflections included in the refinement: 0.155
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No