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Can we trust the experiment? Anisotropic displacement parameters in 1-(halomethyl)-3-nitrobenzene (halogen = Cl or Br)
1-(Chloromethyl)-3-nitrobenzene, C(7)H(6)NClO(2), and 1-(bromomethyl)-3-nitrobenzene, C(7)H(6)NBrO(2), were chosen as test compounds for benchmarking anisotropic displacement parameters (ADPs) calculated from first principles in the harmonic approximation. Crystals of these compounds are isomo...
| Autores principales: | , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
International Union of Crystallography
2020
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7273188/ https://www.ncbi.nlm.nih.gov/pubmed/32499457 http://dx.doi.org/10.1107/S2053229620006221 |