Structure determination of organic compounds by a fit to the pair distribution function from scratch without prior indexing

A method for the ab initio crystal structure determination of organic compounds by a fit to the pair distribution function (PDF), without prior knowledge of lattice parameters and space group, has been developed. The method is called ‘PDF-Global-Fit’ and is implemented by extension of the program FI...

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Detalles Bibliográficos
Autores principales: Schlesinger, Carina, Habermehl, Stefan, Prill, Dragica
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2021
Materias:
Research Papers
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8202035/
https://www.ncbi.nlm.nih.gov/pubmed/34188612
http://dx.doi.org/10.1107/S1600576721002569

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8202035/
https://www.ncbi.nlm.nih.gov/pubmed/34188612
http://dx.doi.org/10.1107/S1600576721002569

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