Structure Data of Free Polyatomic Molecules
928
C15H3F18InO6
ED, ab initio and DFT
calculations
ra
In–O
O–C
C–C(ring)
C–C(1,5)
C–F
C–H
Å a)
2.125(5)
1.251(5)
1.392(6) b)
1.527(4) b)
1.338(2)
1.093(18) b)
Tris(1,1,1,5,5,5-hexafluoro-2,4-pentanedionato-
κO,κO′)indium
D3 assumed
F3 C
F3C
θa
In–O–C
O–In–O
O–C–C(1,5)
C–C–F
τ c)
D3 twist d)
deg a)
126.4(6)
84.8(4)
114.1(5) b)
110.6(3)
41.1(12)
48.4(4)
O
O
O
In
O
O
O
F3C
F3 C
The local C3v symmetry was assumed for the C–CF3 groups.
The nozzle temperature was 437 K.
a
) Estimated standard errors.
) Flexibly restrained with values from HF/6-31G*
and BP86/6-31G* calculations.
c
) O–C–C–F(1) torsional angle from the syn
position, positive value for the clockwise
rotation of the CF3 group.
d
) Twist angle of the rings about their C2 axis
relative to a starting position with all oxygen
atoms coplanar, positive value for the clockwise
rotation.
b
Brain, P.T., Bühl, M., Robertson, H.E., Jackson, A.D., Lickiss, P.D., MacKerracher, D.,
Rankin, D.W.H., Shah, D., Thiel, W.: J. Chem. Soc., Dalton Trans. (1998) 545.
Landolt-Börnstein
New Series II/28D
CF3
CF3