Structure Data of Free Polyatomic Molecules
933
ED
C16H33N3Zr
ra
Zr–C
C–C
C–C*
C*–H
Zr…Z c)
Zr–N
N–C
C–H
Å a)
2.558(15)
1.413(10)
1.54(2)
1.118(5)
2.258(14)
2.071(10)
1.456(6)
1.118(5)
Tris(N-methylmethanaminato)[(1,2,3,4,5-η)-1,2,3,4,5pentamethyl-2,4-cyclopentadien-1-yl]zirconium
Tris(dimethylamido)[(1,2,3,4,5-η)-1,2,3,4,5-pentamethyl2,4-cyclopentadien-1-yl]zirconium
θa
Z…C–C* b) c)
C–C*–H
N–Zr–N
Zr–N–C(u)
Zr–N–C(l)
C–N–C
N–C–H
Z…Zr–N c)
Z…Zr–N–C(u) c) f)
Z…Zr–N–C(l) c) f)
C…Z…Zr–N c) f)
deg a)
179(2)
112.5 d)
100.9(11)
123.6(11) e)
122.1(11) e)
114(2)
111.0 e)
117.1(9)
119(3)
–61(3)
6.0 d)
C1
H 3C
CH3
H 3C
CH3
H 3C
N Zr N
H 3C
H 3C
N
CH3
CH3
CH3
CH3
Local C5v symmetry was assumed for the Zr[C5(CH3)5] fragment and C3 for Zr[N(CH3)2]3.
The configurations around the N atoms were assumed to be planar. The N(CH3)2 groups
were assumed to have C2v symmetry.
The nozzle temperature was 160(5) °C.
a
) Three times the estimated standard errors
including a systematic error.
b
) The C* atom is bent away from the Ti atom.
c
) Z is the ring centroid.
d
) Assumed.
e
) Differences between the N–C–H angle and
the Zr–N–C(u) and Zr–N–C(l) angles were
assumed at the values for C5H5Zr[N(CH3)2]3
molecule from B3LYP/LanDZ2 calculations.
f
) Torsional angle, zero degree for the syn position.
Haaland, A., Volden, H.V., Østby, K.-A., Mena, M., Yélamos, C., Palacios, F.: J. Mol.
Struct. 567-568 (2001) 295.
Landolt-Börnstein
New Series II/28D