Download citation
Download citation
link to html
The crystal structure of the sublimated form (m.p. = 424 K) of tris(3,5-dimethylpyrazol-l-yl)methane has been solved by a Patterson search method from laboratory X-ray powder diffraction data. Crystal data: trigonal symmetry with the unit-cell parameters a = 16.152 (1) and c = 5.353 (1) Å, space group P3, C16H22N6, Z = 3, 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 Rwp = 0.077 and Rp = 0.059. This study is one of the first examples of Patterson search structure determination from an hemihedral space group using powder data. The complexity of the structural determination is increased by the presence of three molecules in the asymmetric unit.

Supporting information

cif

Crystallographic Information File (CIF)
Contains datablocks text, na0079a

CCDC reference: 131700

-1
Follow Acta Cryst. B
Sign up for e-alerts
Follow Acta Cryst. on Twitter
Follow us on facebook
Sign up for RSS feeds