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Artículo
Lattice-Energy Calculations on Phenothiazine and Phenoselenazine Modifications
dc.creator | Estrada de Oya, María Dolores | es |
dc.creator | Conde Amiano, Alejandro | es |
dc.creator | Márquez Delgado, Rafael | es |
dc.date.accessioned | 2017-12-15T14:43:23Z | |
dc.date.available | 2017-12-15T14:43:23Z | |
dc.date.issued | 1983 | |
dc.identifier.citation | Estrada de Oya, M.D., Conde Amiano, A. y Márquez, R. (1983). Lattice-Energy Calculations on Phenothiazine and Phenoselenazine Modifications. Acta crystallographica. Section B, Structural science, 39 (DEC), 739-742. | |
dc.identifier.issn | 0108-7681 | es |
dc.identifier.uri | http://hdl.handle.net/11441/67705 | |
dc.description.abstract | Lattice-energy calculations in the atom-atom potential approach have been performed for observed and isostructurally derived hypothetical forms of phenothiazine and phenoselenazine compounds. Energy minimizations with respect to cell constants and molecular rigid-body coordinates lead to absolute minima of energy surfaces in all cases. The experimental values of cell constants for the three observed structures are reproduced to better than 5% and the shifts of positional and orientational molecular parameters are lower than 0.1 A and 2 °, respectively | es |
dc.format | application/pdf | es |
dc.language.iso | eng | es |
dc.publisher | International Union of Crystallography | es |
dc.relation.ispartof | Acta crystallographica. Section B, Structural science, 39 (DEC), 739-742. | |
dc.rights | Attribution-NonCommercial-NoDerivatives 4.0 Internacional | * |
dc.rights.uri | http://creativecommons.org/licenses/by-nc-nd/4.0/ | * |
dc.title | Lattice-Energy Calculations on Phenothiazine and Phenoselenazine Modifications | es |
dc.type | info:eu-repo/semantics/article | es |
dc.type.version | info:eu-repo/semantics/publishedVersion | es |
dc.rights.accessRights | info:eu-repo/semantics/openAccess | es |
dc.contributor.affiliation | Universidad de Sevilla. Departamento de Física de la Materia Condensada | es |
dc.relation.publisherversion | http://dx.doi.org/10.1107/S010876818300333X | es |
dc.identifier.doi | 10.1107/S010876818300333X | es |
idus.format.extent | 4 p. | es |
dc.journaltitle | Acta crystallographica. Section B, Structural science | es |
dc.publication.volumen | 39 | es |
dc.publication.issue | DEC | es |
dc.publication.initialPage | 739 | es |
dc.publication.endPage | 742 | es |
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