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RESEARCH PRODUCT
The crystal structure of 3,5-diisopropyl-4-nitropyrazole from X-ray powder diffraction data
José María AmigóCh. FontenasJordi RiusLuis E. OchandoJ. ElgueroDaniel Louërsubject
Hydrogen bondRietveld refinementChemistryDimerOrganic ChemistryX-rayMonoclinic symmetryCrystal structureAnalytical ChemistryInorganic ChemistryCrystallographychemistry.chemical_compoundGroup (periodic table)SpectroscopyPowder diffractiondescription
The crystal structure of 3,5-diisopropyl-4-nitropyrazole, 3c, has been determined by a Patterson Search method from laboratory X-ray powder diffraction data. The crystal data are: monoclinic symmetry with the unit-cell parameters aa 19:530O5U; ba 6:485O1U and ca 17:937O3U A; ba 100:32O1U8; space group I2/a ,C 9H15N3O2, Za 8, 293 K. After indexing the powder pattern by two methods, the unit-cell parameters found were refined by a least-squares technique. A whole pattern- fitting program was used to extract the integrated intensities. The structure was solved taking a related compound as a search model and the final Rietveld refinement converged to Rwpa 0.1971 and Rpa 0.1437. The structure presents a dimer conforma- tion between N atoms through a hydrogen bond. q 2001 Elsevier Science B.V. All rights reserved.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2001-05-01 | Journal of Molecular Structure |