The electron density of l-cystine has been analyzed using 110 K single-crystal Mo Kα X-ray diffraction data
to a resolution of (sin θ/λ)max = 1.123 Å-1 with a CCD area detector. Due to the large c-parameter (55.9 Å),
a discussion is made for choosing the best experimental data collection strategy and data reduction. A multipolar
pseudo-atom density model was fitted against the 2309 observed data with I > 3σ(I), [R(F) = 0.014, R
W(F)
= 0.019, S = 0.73]. The deformation density distribution and topological analysis of charge density clearly
reveals disulfide bridge characteristic features and sulfur lone pair electron regions which validate high-level
ab initio calculations. The valence shell charge concentration (VSCC) suggests sp3 hybridization of sulfur
atoms.
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