A deformation electron density study of potassium hydrogen diformate

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.

NATURVETENSKAP Kemi hsv//swe
NATURAL SCIENCES Chemical Sciences hsv//eng
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

Tellgren, RolandUppsala universitet,Kemiska institutionen(Swepub:uu)rolandtg (författare)
Uppsala universitetKemiska institutionen (creator_code:org_t)

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