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Lattice-Energy Calculations on Phenothiazine and Phenoselenazine Modifications

 

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Author: Estrada de Oya, María Dolores
Conde Amiano, Alejandro
Márquez Delgado, Rafael
Department: Universidad de Sevilla. Departamento de Física de la Materia Condensada
Date: 1983
Published in: Acta crystallographica. Section B, Structural science, 39 (DEC), 739-742.
Document type: Article
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
Cite: 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.
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URI: http://hdl.handle.net/11441/67705

DOI: 10.1107/S010876818300333X

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