Can we trust the experiment? Anisotropic displacement parameters in 1‐(halomethyl)‐3‐nitrobenzene (halogen = Cl or Br)

1‐(Chloromethyl)‐3‐nitrobenzene, C7H6NClO2, and 1‐(bromomethyl)‐3‐nitrobenzene, C7H6NBrO2, were chosen as test compounds for benchmarking anisotropic displacement parameters (ADPs) calculated from first principles in the harmonic approximation. Crystals of these compounds are isomorphous, and theory...

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Veröffentlicht in:	Acta crystallographica. Section C, Crystal structure communications Crystal structure communications, 2020-06, Vol.76 (6), p.591-597
Hauptverfasser:	Mroz, Damian, Wang, Ruimin, Englert, Ulli, Dronskowski, Richard
Format:	Artikel
Sprache:	eng
Schlagworte:	ADP anisotropic displacement parameters crystal structure Crystals density functional theory DFT Diffraction First principles Mathematical analysis molecular crystal Nitrobenzene Parameters phonon calculations Radiation synchrotron
Online-Zugang:	Volltext
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