Information card for entry 2240180

Structure parameters

• Chemical name: (<i>E</i>)-4-{[2-(2,4-Dinitrophenyl)hydrazin-1-ylidene]methyl}-3-methyl-1-phenyl-5-(1<i>H</i>-pyrrol-1-yl)-1<i>H</i>-pyrazole
• Formula: C21 H17 N7 O4
• Calculated formula: C21 H17 N7 O4
• SMILES: O=N(=O)c1ccc(N/N=C/c2c(n(nc2C)c2ccccc2)n2cccc2)c(N(=O)=O)c1
• Title of publication: Crystal structure of (<i>E</i>)-4-{[2-(2,4-dinitrophenyl)hydrazin-1-ylidene]methyl}-3-methyl-1-phenyl-5-(1<i>H</i>-pyrrol-1-yl)-1<i>H</i>-pyrazole
• Authors of publication: Mague, Joel T.; Mohamed, Shaaban K.; Akkurt, Mehmet; El-Kashef, Hussein M. S.; Albayati, Mustafa R.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 12
• Pages of publication: o1246 - o1247
• a: 5.7955 ± 0.0001 Å
• b: 15.4472 ± 0.0004 Å
• c: 21.9289 ± 0.0005 Å
• α: 90°
• β: 93.831 ± 0.001°
• γ: 90°
• Cell volume: 1958.78 ± 0.08 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0378
• Residual factor for significantly intense reflections: 0.0333
• Weighted residual factors for significantly intense reflections: 0.0859
• Weighted residual factors for all reflections included in the refinement: 0.0893
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes