This title appears in the Scientific Report :
2000
The crystal structures of m-xylene and p-xylene, C8D10, at 4.5K
The crystal structures of m-xylene and p-xylene, C8D10, at 4.5K
The crystal structures of perdeuterated m-xylene, space group Pbca, a = 10.1550(1), b = 7.4649(1), c = 16.8814(1) Angstrom, V = 1279.72(2) Angstrom(3), Z = 8, rho(calc) = 1.1021(1) g cm(-3) and perdeuterated p-xylene, space group P2(1)/n, a = 5.7337(1), b = 4.9485(1), c = 11.1385(1) Angstrom, beta =...
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Personal Name(s): | Ibberson, R. M. |
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David, W. I. F. / Parsons, S. / Prager, M. / Shankland, D. R. | |
Contributing Institute: |
Institut für Festkörperforschung; IFF |
Published in: | Journal of molecular structure, 524 (2000) S. 121 |
Imprint: |
New York, NY [u.a.]
Elsevier
2000
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Physical Description: |
121 |
Document Type: |
Journal Article |
Research Program: |
Kooperative Phänomene in kondensierter Materie |
Series Title: |
Journal of Molecular Structure
524 |
Subject (ZB): | |
Publikationsportal JuSER |
The crystal structures of perdeuterated m-xylene, space group Pbca, a = 10.1550(1), b = 7.4649(1), c = 16.8814(1) Angstrom, V = 1279.72(2) Angstrom(3), Z = 8, rho(calc) = 1.1021(1) g cm(-3) and perdeuterated p-xylene, space group P2(1)/n, a = 5.7337(1), b = 4.9485(1), c = 11.1385(1) Angstrom, beta = 100.7130(1)degrees, V = 310.52(2) Angstrom(3), Z = 2, rho(calc) = 1.2431(1)g cm(-3) at 4.5 K have been refined against high-resolution neutron powder diffraction data. The previously unknown structure of m-xylene was solved from the neutron powder diffraction data utilising a simulated annealing method and verified by a conventional Direct Methods solution using X-ray single crystal data. The inter-molecular contacts determined in the structures of the meta and para compounds are closely related. (C) 2000 Elsevier Science B.V. All rights reserved. |