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The disordered structure of tetraferrocenyl-3-cumulene, (Fc)2C=C=C=C(Fc)2, by simulated annealing using synchrotron powder diffraction data

Title data

Dinnebier, Robert E. ; Schweiger, Manuela ; Bildstein, Benno ; Shankland, Kenneth ; David, William I. F. ; Jobst, Andreas ; van Smaalen, Sander:
The disordered structure of tetraferrocenyl-3-cumulene, (Fc)2C=C=C=C(Fc)2, by simulated annealing using synchrotron powder diffraction data.
In: Journal of Applied Crystallography. Vol. 33 (2000) Issue 5 . - pp. 1199-1207.
ISSN 1600-5767
DOI: https://doi.org/10.1107/S0021889800007470

Official URL: Volltext

Abstract in another language

In the molecular structure of tetraferrocenyl-[3]-cumulene, (Fc)2C=C=C=C(Fc)2, four ferrocene molecules are connected via a linear bridge consisting of four carbon atoms. At room temperature, the crystal structure has space group P21/a (Z = 1) with a = 13.104 (5), b = 6.121 (2), c = 11.194 (4) Å, β = 114.922 (1)° and V = 814.3 (8) Å3. A phase transition during cooling was not observed from room temperature to 75 K. From high-resolution X-ray powder diffraction data, the structure of the room-temperature phase was solved by the method of simulated annealing and refined by the Rietveld method using rigid bodies and restraints. The crystal structure was found to be highly disordered with the molecules occupying two orientations with equal probability and a 50% occupancy of the carbon atoms in the cumulene bridge. The disorder could be modelled by stacking faults in ordered structures. In contrast to other compounds of this class, the ferrocenyl groups are in a syn rather than in an up–down conformation with respect to the cumulene bridge.

Further data

Item Type: Article in a journal
Refereed: Yes
Institutions of the University: Faculties > Faculty of Mathematics, Physics und Computer Science > Group Material Sciences > Chair Crystallography
Faculties > Faculty of Mathematics, Physics und Computer Science > Group Material Sciences > Chair Crystallography > Chair Crystallography - Univ.-Prof. Dr. Sander van Smaalen
Faculties
Faculties > Faculty of Mathematics, Physics und Computer Science
Faculties > Faculty of Mathematics, Physics und Computer Science > Group Material Sciences
Result of work at the UBT: Yes
DDC Subjects: 500 Science > 530 Physics
Date Deposited: 23 Mar 2016 07:11
Last Modified: 23 Mar 2016 07:11
URI: https://eref.uni-bayreuth.de/id/eprint/32000