Metastable β-phase of benzophenone: Independent structure determinations via X-ray powder diffraction and single crystal studies

Hartmut Kutzke, Helmut Klapper, Robert B. Hammond, Kevin J. Roberts

Research output: Contribution to journalArticle

61 Citations (Scopus)

Abstract

Benzophenone was the first organic molecular material to be identified as polymorphic. It is well known that benzophenone crystallizes in a stable orthorhombic a-form (m.p. 321 K) with space group F212121 and a = 10.28, b = 12.12, c = 7.99 Å, [Girdwood (1998). Ph.D. thesis. Strathclyde University, Glasgow, Scotland]. Here we report two separate structure determinations of the metastable ß-form (m.p. 297-299 K). Crystalline material of the metastable polymorph was obtained from a melt supercooled to ~243 K. The structure was determined from X-ray powder diffraction data by employing a novel, computational systematic search procedure to identify trial packing arrangements for subsequent refinement. Unit-cell and space-group information, determined from indexing the powder diffraction data, was used to define the search space. The structure was also determined from single-crystal diffraction data at room temperature and at 223 K. The metastable phase is monoclinic with space group C2/c and a = 16.22, b = 8.15, c = 16.33 Å, ß = 112.91° (at 223 K). The structures derived from the individual techniques are qualitatively the same. They are compared both with each other and with the stable polymorph and other benzophenone derivatives.

Original languageEnglish
Pages (from-to)486-496
Number of pages11
JournalActa Crystallographica Section B: Structural Science
Volume56
Issue number3
Publication statusPublished - Jun 2000

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