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Zeitschrift für Kristallographie - Crystalline Materials

Editor-in-Chief: Pöttgen, Rainer

Ed. by Antipov, Evgeny / Boldyreva, Elena V. / Friese, Karen / Huppertz, Hubert / Jahn, Sandro / Tiekink, E. R. T.


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2196-7105
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Volume 229, Issue 5

Issues

The pseudo-inversion symmetry of 9,90′ (1,3,4-oxadiazole-2,5-diyldi(1,1′-biphenyl)-2′,4- diyl)bis[9H-carbazole] in the light of OD theory

Berthold Stöger
  • Corresponding author
  • Institute of Chemical Technologies and Analytics, Division of Structural Chemistry, Vienna University of Technology, Getreidemarkt, 9/164-SC, 1060, Austria, Tel: +43-1-5880117123, Fax: +43-1-5880117199
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  • Institute of Chemical Technologies and Analytics, Division of Structural Chemistry, Vienna University of Technology, Getreidemarkt, 9/164-SC, 1060, Austria Tel: +43-1-5880117113, Fax: +43-1-5880117199
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  • Institute of Applied Synthetic Chemistry, Vienna University of Technology, Getreidemarkt, 9/163, 1060, Austria Tel.: +43-1-58801406100, Fax: +43-1-5880116399
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/ Dr. Daniel Lumpi
  • Institute of Applied Synthetic Chemistry, Vienna University of Technology, Getreidemarkt, 9/163, 1060, Austria Tel.: +43-1-58801406100, Fax: +43-1-5880116399
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Published Online: 2014-04-25 | DOI: https://doi.org/10.1515/zkri-2014-0001

Abstract

The crystal structure of 9,9′-(1,3,4-oxadiazole- 2,5-diyldi(1,1′-biphenyl)-2′,4-diyl)bis[9H-carbazole] [Pna21, Z = 4, a = 17.9874 (4) Å, b = 9.2989 (8) Å, c = 21.5822 (9) Å, Robs = 0.0395, 9239 F data, 496 parameters] features a pseudo-centre of inversion strictly valid only for isolated layers of the structure. It is an order-disorder (OD) structure made up of one kind of non-polar layers composed of (I) molecules connected to polar layer pairs. The major polytype is of a maximum degree of order. The magnitude of the intrinsic translation vectors of the glides and screws relating adjacent layers is a convenient quantification of the deviation from perfect centrosymmetry.

Keywords: X-ray diffraction; pseudo symmetry; orderdisorder theory

About the article

Published Online: 2014-04-25

Published in Print: 2014-05-01


Citation Information: Zeitschrift für Kristallographie - Crystalline Materials, Volume 229, Issue 5, Pages 378–384, ISSN (Online) 2196-7105, ISSN (Print) 2194-4946, DOI: https://doi.org/10.1515/zkri-2014-0001.

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Paul Kautny, Zhongbin Wu, Berthold Stöger, Antoine Tissot, Ernst Horkel, Jiangshan Chen, Dongge Ma, Hans Hagemann, Johannes Fröhlich, and Daniel Lumpi
Organic Electronics, 2015, Volume 17, Page 216

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