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Crystal structure of Pigment Red 254 from X-ray powder diffraction data

The crystal structure of Pigment Red 254 [P.R. 254, C(18)H(10)Cl(2)N(2)O(2); systematic name: 3,6-bis­(4-chloro­phen­yl)-2,5-di­hydro­pyrrolo­[3,4-c]pyrrole-1,4-dione] was solved from laboratory X-ray powder diffraction data using the simulated annealing method followed by Rietveld refinement becaus...

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Autor principal: Ivashevskaya, Svetlana N.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2017
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5382609/
https://www.ncbi.nlm.nih.gov/pubmed/28435708
http://dx.doi.org/10.1107/S2056989017003309
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author Ivashevskaya, Svetlana N.
author_facet Ivashevskaya, Svetlana N.
author_sort Ivashevskaya, Svetlana N.
collection PubMed
description The crystal structure of Pigment Red 254 [P.R. 254, C(18)H(10)Cl(2)N(2)O(2); systematic name: 3,6-bis­(4-chloro­phen­yl)-2,5-di­hydro­pyrrolo­[3,4-c]pyrrole-1,4-dione] was solved from laboratory X-ray powder diffraction data using the simulated annealing method followed by Rietveld refinement because the very low solubility of the pigment in all solvents impedes the growth of single crystals suitable for X-ray analysis. The mol­ecule lies across an inversion center. The dihedral angle between the benzene ring and the pyrrole ring in the unique part of the mol­ecule is 11.1 (2)°. In the crystal, mol­ecules are linked via N—H⋯O hydrogen bonds, forming chains along [110] incorporating R (2) (2)(8) rings.
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spelling pubmed-53826092017-04-21 Crystal structure of Pigment Red 254 from X-ray powder diffraction data Ivashevskaya, Svetlana N. Acta Crystallogr E Crystallogr Commun Research Communications The crystal structure of Pigment Red 254 [P.R. 254, C(18)H(10)Cl(2)N(2)O(2); systematic name: 3,6-bis­(4-chloro­phen­yl)-2,5-di­hydro­pyrrolo­[3,4-c]pyrrole-1,4-dione] was solved from laboratory X-ray powder diffraction data using the simulated annealing method followed by Rietveld refinement because the very low solubility of the pigment in all solvents impedes the growth of single crystals suitable for X-ray analysis. The mol­ecule lies across an inversion center. The dihedral angle between the benzene ring and the pyrrole ring in the unique part of the mol­ecule is 11.1 (2)°. In the crystal, mol­ecules are linked via N—H⋯O hydrogen bonds, forming chains along [110] incorporating R (2) (2)(8) rings. International Union of Crystallography 2017-03-14 /pmc/articles/PMC5382609/ /pubmed/28435708 http://dx.doi.org/10.1107/S2056989017003309 Text en © Ivashevskaya and Ivashevskaja 2017 http://creativecommons.org/licenses/by/2.0/uk/ This is an open-access article distributed under the terms of the Creative Commons Attribution (CC-BY) Licence, which permits unrestricted use, distribution, and reproduction in any medium, provided the original authors and source are cited.http://creativecommons.org/licenses/by/2.0/uk/
spellingShingle Research Communications
Ivashevskaya, Svetlana N.
Crystal structure of Pigment Red 254 from X-ray powder diffraction data
title Crystal structure of Pigment Red 254 from X-ray powder diffraction data
title_full Crystal structure of Pigment Red 254 from X-ray powder diffraction data
title_fullStr Crystal structure of Pigment Red 254 from X-ray powder diffraction data
title_full_unstemmed Crystal structure of Pigment Red 254 from X-ray powder diffraction data
title_short Crystal structure of Pigment Red 254 from X-ray powder diffraction data
title_sort crystal structure of pigment red 254 from x-ray powder diffraction data
topic Research Communications
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5382609/
https://www.ncbi.nlm.nih.gov/pubmed/28435708
http://dx.doi.org/10.1107/S2056989017003309
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