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Figure 3
X-ray derived Source Function percentage patterns reflecting electron-delocalization effects in benzene crystal. The data refer to the No_Hex multipolar model electron density. The graphical inset on the leftmost part of the figure highlights the decrease in molecular symmetry upon packing and introduces the atomic labelling used in Table 1[link]. Top row: Source Functions percentages (SF%) from the C1 and C2 atoms reconstructing the electron density at a reference point located at their intervening C1—C2 b.c.p. (z = 0 a.u.) and at reference points located ± 1 a.u. (z = ± 1 a.u.) above/below the molecular ring and displaced along the C1—C2 bond major axis. Bottom row: SF% contributions from the nearest-neighbors and from the other C atoms at the same reference points of the first row. Reference point positions or their projections on the molecular ring are denoted by a red dot.

Journal logoSTRUCTURAL SCIENCE
CRYSTAL ENGINEERING
MATERIALS
ISSN: 2052-5206
Volume 72| Part 2| April 2016| Pages 180-193
doi:10.1107/S2052520616003450
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