Information card for entry 2217506

Structure parameters

• Chemical name: 1-(2,4-Dinitrophenyl)-5-ferrocenyl-3-methyl-1H-pyrazole
• Formula: C20 H16 Fe N4 O4
• Calculated formula: C20 H16 Fe N4 O4
• SMILES: c1(cc(ccc1n1c(cc(C)n1)[c]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]1[cH]6[cH]7[cH]82)N(=O)=O)N(=O)=O
• Title of publication: 1-(2,4-Dinitrophenyl)-5-ferrocenyl-3-methyl-1<i>H</i>-pyrazole
• Authors of publication: Stalin Elanchezhian, V.; Kandaswamy, M.; Ponnuswamy, M. N.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 2
• Pages of publication: m265 - m265
• a: 7.1073 ± 0.0002 Å
• b: 11.5339 ± 0.0003 Å
• c: 11.7575 ± 0.0003 Å
• α: 103.822 ± 0.001°
• β: 93.061 ± 0.001°
• γ: 98.822 ± 0.002°
• Cell volume: 920.76 ± 0.04 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0513
• Residual factor for significantly intense reflections: 0.0362
• Weighted residual factors for significantly intense reflections: 0.0983
• Weighted residual factors for all reflections included in the refinement: 0.1069
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes