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 9
Electron density in the lone pairs plane of the S atom with different models. Contours (±0.05 e Å⁻³): (a) THEO_MUL_κ_core, (b) EXP_MUL, (c) THEO_VIR_κ_core, (d) EXP_VIR and (e) experimental in the Csp³—Csp³ environment of methionine (Guillot et al., 2001

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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