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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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Formato: | Online Artículo Texto |
Lenguaje: | English |
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International Union of Crystallography
2017
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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. |
format | Online Article Text |
id | pubmed-5382609 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2017 |
publisher | International Union of Crystallography |
record_format | MEDLINE/PubMed |
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 |
work_keys_str_mv | AT ivashevskayasvetlanan crystalstructureofpigmentred254fromxraypowderdiffractiondata |