APPLICATION OF THE COMBINED MAXIMUM-ENTROPY AND LIKELIHOOD METHOD TO THE ABINITIO DETERMINATION OF AN ORGANIC-CRYSTAL STRUCTURE FROM X-RAY-POWDER DIFFRACTION DATA

M TREMAYNE, P LIGHTFOOT, C GLIDEWELL, K D M HARRIS, K SHANKLAND, C J GILMORE, G BRICOGNE, P G BRUCE

Research output: Contribution to journalComment/debatepeer-review

26 Citations (Scopus)

Abstract

The combined maximum entropy and likelihood method has been applied to the determination of a previously unknown organic crystal structure, toluene-p-sulfonhydrazide (p-CH3C6H4SO2NHNH2), directly from X-ray powder diffraction data. The partial structure solution obtained using the maximum entropy technique was closer to the final refined structure than was the partial structure solution generated by conventional direct methods calculations. The structure is monoclinic, P2(1)/n, a = 18.6021(6) angstrom, b = 5.6406(2) angstrom, c = 8.5356(3) angstrom, beta = 106.22(2)-degrees.

Original languageEnglish
Pages (from-to)1301-1302
Number of pages2
JournalJournal of Materials Chemistry
Volume2
Issue number12
Publication statusPublished - Dec 1992

Keywords

  • CRYSTAL STRUCTURE
  • POWDER DIFFRACTION
  • MAXIMUM ENTROPY
  • COMBINED MAXIMIZATION
  • MULTISOLUTION METHOD
  • PHASE DETERMINATION

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