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- Title
Crystal and Molecular Structures of 1,1′-Di-tert-Butylnickelocene (η[sup 5]-C[sub 5]H[sub 4]C[sub 4]H[sup t][sub 9])[sub 2]Ni in the Temperature Range 143–243 K: Thermal Motion in the Crystal.
- Authors
Zanin, I. E.; Antipin, M. Yu.
- Abstract
The crystal structure of 1,1′-di-tert-butylnickelocene is studied by the X-ray diffraction technique in the temperature range 143–243 K. The crystals are monoclinic, space group P2[sub 1]/n,Z = 2. The molecule is centrosymmetric. The cyclic ligands are parallel and adopt a staggered conformation. At 143 K, the mean bond lengths are as follows: Ni–C, 2.194(6); C–C (in the ring), 1.421(6); and C–C (Me),1.538(2) Å. Analysis of the thermal motion of the molecule is performed within the single-parameter model, which allows for the independent motion of the cyclopentadienyl ring with the tert-butyl group as a whole and the motion of the tert-butyl group. It is shown that the molecule is structurally nonrigid and the tert-butyl group executes librational motion. The B[sub 5] heights of the rotation barriers are estimated from the rms libration amplitudes: <φ[sup 2]> are equal to 40(5) and 34(4) kJ/mol at 143 and 243 K, respectively. © 2001 MAIK “Nauka / Interperiodica”.
- Subjects
MOLECULAR structure; CRYSTALS; OPTICAL diffraction
- Publication
Crystallography Reports, 2001, Vol 46, Issue 6, p948
- ISSN
1063-7745
- Publication type
Article
- DOI
10.1134/1.1420824