Experimental and theoretical charge-density analysis of 1,4-bis(5-hexyl-2-thienyl)butane-1,4-dione: applications of a virtual-atom model

Ahmed, M.; Nassour, A.; Noureen, S.; Lecomte, C.; Jelsch, C.

doi:10.1107/S2052520615019083

Acta Crystallographica Section B
Acta Crystallographica
Section B STRUCTURAL SCIENCE, CRYSTAL ENGINEERING AND MATERIALS

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Figure 10
Static deformation electron density maps. Multipolar atom model: (a) EXP_MUL, (c) THEO_MUL and (e) THEO_MUL_κ_core. Virtual-atom model: (b) EXP_VIR, (d) THEO_VIR and (f) THEO_VIR_κ_core. Contour level is at ±0.05 e Å⁻³.

STRUCTURAL SCIENCE
CRYSTAL ENGINEERING
MATERIALS

ISSN: 2052-5206

Volume 72| Part 1| January 2016| Pages 75-86

doi:10.1107/S2052520615019083

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