Crystal structure analysis of a star-shaped triazine compound: a combination of single-crystal three-dimensional electron diffraction and powder X-ray diffraction

Publikationstyp:
Zeitschriftenaufsatz
Metadaten:
Autoren
  • Tatiana E Gorelik
  • Jacco van de Streek
  • Herbert Meier
  • Lars Andernach
  • Till Opatz
Autoren-URL
https://www.webofscience.com/api/gateway?GWVersion=2&SrcApp=fis-test-1&SrcAuth=WosAPI&KeyUT=WOS:000434798000004&DestLinkType=FullRecord&DestApp=WOS_CPL
DOI
10.1107/S2052520618006686
eISSN
2052-5206
Externe Identifier
  • Clarivate Analytics Document Solution ID: GI8TH
  • PubMed Identifier: 29927391
Zeitschrift
ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE CRYSTAL ENGINEERING AND MATERIALS
Schlüsselwörter
  • electron diffraction
  • powder X-ray diffraction
  • nonlinear optically active materials
  • structure determination
  • molecular orbitals
Paginierung
287 - 294
Datum der Veröffentlichung
2018
Status
Published
Titel
Crystal structure analysis of a star-shaped triazine compound: a combination of single-crystal three-dimensional electron diffraction and powder X-ray diffraction
Sub types
  • Article
Ausgabe der Zeitschrift
74

Datenquelle: Web of Science (Lite)

Andere Metadatenquellen:
Abstract
<jats:p>The solid-state structure of star-shaped 2,4,6-tris{(<jats:italic>E</jats:italic>)-2-[4-(dimethylamino)-phenyl]ethenyl}-1,3,5-triazine is determined from a powder sample by exploiting the respective strengths of single-crystal three-dimensional electron diffraction and powder X-ray diffraction data. The unit-cell parameters were determined from single crystal electron diffraction data. Using this information, the powder X-ray diffraction data were indexed, and the crystal structure was determined from the powder diffraction profile. The compound crystallizes in a noncentrosymmetric space group,<jats:italic>P</jats:italic>2<jats:sub>1</jats:sub>2<jats:sub>1</jats:sub>2<jats:sub>1</jats:sub>. The molecular conformation in the crystal structure was used to calculate the molecular dipole moment of 3.22 Debye, which enables the material to show nonlinear optical effects.</jats:p>
Autoren
  • Tatiana E Gorelik
  • Jacco van de Streek
  • Herbert Meier
  • Lars Andernach
  • Till Opatz
DOI
10.1107/s2052520618006686
eISSN
2052-5206
Ausgabe der Veröffentlichung
3
Zeitschrift
Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials
Online publication date
2018
Paginierung
287 - 294
Datum der Veröffentlichung
2018
Status
Published
Herausgeber
International Union of Crystallography (IUCr)
Herausgeber URL
http://dx.doi.org/10.1107/s2052520618006686
Datum der Datenerfassung
2022
Titel
Crystal structure analysis of a star-shaped triazine compound: a combination of single-crystal three-dimensional electron diffraction and powder X-ray diffraction
Ausgabe der Zeitschrift
74

Datenquelle: Crossref

Abstract
The solid-state structure of star-shaped 2,4,6-tris{(E)-2-[4-(dimethylamino)-phenyl]ethenyl}-1,3,5-triazine is determined from a powder sample by exploiting the respective strengths of single-crystal three-dimensional electron diffraction and powder X-ray diffraction data. The unit-cell parameters were determined from single crystal electron diffraction data. Using this information, the powder X-ray diffraction data were indexed, and the crystal structure was determined from the powder diffraction profile. The compound crystallizes in a noncentrosymmetric space group, P2<sub>1</sub>2<sub>1</sub>2<sub>1</sub>. The molecular conformation in the crystal structure was used to calculate the molecular dipole moment of 3.22 Debye, which enables the material to show nonlinear optical effects.
Addresses
  • Institute of Physical Chemistry, Johannes Gutenberg-University Mainz, Jakob Welder Weg 11, Mainz, 55099, Germany.
Autoren
  • Tatiana E Gorelik
  • Jacco van de Streek
  • Herbert Meier
  • Lars Andernach
  • Till Opatz
DOI
10.1107/s2052520618006686
eISSN
2052-5206
Externe Identifier
  • PubMed Identifier: 29927391
Funding acknowledgements
  • Deutsche Forschungsgemeinschaft: CRC 1279
  • Deutsche Forschungsgemeinschaft: SPP1415
  • Naturstoffzentrum Rheinland-Pfalz:
  • Villum Fonden: VKR023111
Open access
false
ISSN
2052-5192
Ausgabe der Veröffentlichung
Pt 3
Zeitschrift
Acta crystallographica Section B, Structural science, crystal engineering and materials
Sprache
eng
Medium
Print-Electronic
Online publication date
2018
Paginierung
287 - 294
Datum der Veröffentlichung
2018
Status
Published
Datum der Datenerfassung
2018
Titel
Crystal structure analysis of a star-shaped triazine compound: a combination of single-crystal three-dimensional electron diffraction and powder X-ray diffraction.
Sub types
  • Journal Article
Ausgabe der Zeitschrift
74

Datenquelle: Europe PubMed Central

Abstract
The solid-state structure of star-shaped 2,4,6-tris{(E)-2-[4-(dimethylamino)-phenyl]ethenyl}-1,3,5-triazine is determined from a powder sample by exploiting the respective strengths of single-crystal three-dimensional electron diffraction and powder X-ray diffraction data. The unit-cell parameters were determined from single crystal electron diffraction data. Using this information, the powder X-ray diffraction data were indexed, and the crystal structure was determined from the powder diffraction profile. The compound crystallizes in a noncentrosymmetric space group, P212121. The molecular conformation in the crystal structure was used to calculate the molecular dipole moment of 3.22 Debye, which enables the material to show nonlinear optical effects.
Date of acceptance
2018
Autoren
  • Tatiana E Gorelik
  • Jacco van de Streek
  • Herbert Meier
  • Lars Andernach
  • Till Opatz
Autoren-URL
https://www.ncbi.nlm.nih.gov/pubmed/29927391
DOI
10.1107/S2052520618006686
eISSN
2052-5206
Funding acknowledgements
  • Deutsche Forschungsgemeinschaft: SPP1415
  • Deutsche Forschungsgemeinschaft: CRC 1279
  • Villum Fonden: VKR023111
  • Naturstoffzentrum Rheinland-Pfalz:
Ausgabe der Veröffentlichung
Pt 3
Zeitschrift
Acta Crystallogr B Struct Sci Cryst Eng Mater
Schlüsselwörter
  • electron diffraction
  • molecular orbitals
  • nonlinear optically active materials
  • powder X-ray diffraction
  • structure determination
Sprache
eng
Country
England
Paginierung
287 - 294
PII
S2052520618006686
Datum der Veröffentlichung
2018
Status
Published
Datum, an dem der Datensatz öffentlich gemacht wurde
2018
Titel
Crystal structure analysis of a star-shaped triazine compound: a combination of single-crystal three-dimensional electron diffraction and powder X-ray diffraction.
Sub types
  • Journal Article
Ausgabe der Zeitschrift
74

Datenquelle: PubMed

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