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A deformation electron density study of potassium hydrogen diformate
Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry.
Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry.
1989 (English)In: Acta Crystallographica Section B: Structural Science, ISSN 0108-7681, E-ISSN 1600-5740, Vol. B45, 252-257 p.Article in journal (Refereed) Published
Abstract [en]

KH(HCOO) 2, Mr=130.144, orthorhombic, Pbca, a=17.703(8), b=7.349(4), c=7.302(3) Aring, V=950.1(8) Aring 3, Z=8, Dx=1.820(1) g cm -3, lambda(Mo Kalpha)=0.71069 Aring, mu x(calc.)=0.973 mm -1, F(000)=528, T=120 K, R( F2)=0.033 for 2109 unique reflexions. The deformation electron density in KH(HCOO) 2 has been studied by means of experimental X- N maps obtained at 120 K. The electron distributions in the two chemically similar but crystallographically nonequivalent formate groups are discussed and correlated with bond order. The density distribution in the short intermolecular O-H. . . bond [2.437(1) Aring] is compared with experimental and theoretical maps in related compounds.

Place, publisher, year, edition, pages
1989. Vol. B45, 252-257 p.
Keyword [en]
Experimental/ crystal atomic structure of organic compounds, organic compounds, potassium compounds/ crystallographically nonequivalent formate groups, deformation electron density study, potassium hydrogen diformate, orthorhombic, unique reflexions, experimental X-N maps, electron distributions, chemically similar, bond order, short intermolecular O-H. . . bond, related compounds, 120 K/ A6165 Crystal structure of specific organic compounds/ temperature 1.2E+02 K
National Category
Chemical Sciences
Identifiers
URN: urn:nbn:se:uu:diva-228771ISI: 3455097OAI: oai:DiVA.org:uu-228771DiVA: diva2:734843
Available from: 2014-07-21 Created: 2014-07-21 Last updated: 2017-12-05

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Hermansson, KerstiTellgren, Roland

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