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.

Ämnesord

NATURVETENSKAP  -- Kemi (hsv//swe)

NATURAL SCIENCES  -- Chemical Sciences (hsv//eng)

Nyckelord

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

Publikations- och innehållstyp

ref (ämneskategori)

art (ämneskategori)