A neutron diffraction study of squaric acid (3,4-dihydroxy-3-cyclobutene-1,2-dione)

• D. Semmingsen

  Department of Chemistry, University of Oslo, Oslo 3, Norway

• F. J. Hollander

  Department of Chemistry, University of Oslo, Oslo 3, Norway

• T. F. Koetzle

  Department of Chemistry, University of Oslo, Oslo 3, Norway

抄録

A neutron diffraction study of squaric acid (C4H2O4; 3,4-dihydroxy-3-cyclobutene-1,2-dione) at 25°C has been carried out. Space group P21/m, a=6.143(2), b=5.286(2), c=6.148(2) Å, β=89.96(2) °, Z=2. The structure has been refined with 67 variable parameters on 1026 reflections, comprising one hemisphere of the reciprocal lattice to yield a conventional crystallographic R value of 0.025. An anisotropic extinction correction was applied, and 66 reflections severely effected by extinction were not used in the final cycles of refinement. The squaric acid molecules are linked by strong hydrogen bonds to form infinite planar layers in the crystallographic mirror planes. The hydrogen bond lengths are H⋅⋅⋅O 1.034 and O⋅⋅⋅O 2.554 Å, the O−H⋅⋅⋅O angle is 177.5°. Average intramolecular bond distances are C–O 1.288, C=O 1.229, C–C 1.500 and 1.462, and C=C 1.414 Å.

収録刊行物

• The Journal of Chemical Physics

  The Journal of Chemical Physics 66 (10), 4405-4412, 1977-05-15

  AIP Publishing

キーワード

• Physical and Theoretical Chemistry
• General Physics and Astronomy

詳細情報

• CRID: 1362544418940205952
• NII論文ID: 30015683640
• DOI: 10.1063/1.433745
• ISSN: 10897690
• ISSN: 00219606
• Web Site: https://pubs.aip.org/aip/jcp/article-pdf/66/10/4405/18906665/4405_1_online.pdf
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