Comparative X-Ray and Neutron Diffraction Study of Bonding Effects in s-Triazine

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Science  22 Dec 1967:
Vol. 158, Issue 3808, pp. 1577-1579
DOI: 10.1126/science.158.3808.1577


X-ray and neutron-diffraction data were combined for study of deviations from spherical symmetry of the atomic charge distributions in the small organic molecule s-triazine. The results indicate that density has migrated from the atomic regions into the bonds and into the nitrogen lone-pair region. Refinement procedures for x-ray data, which do not take these bonding effects into account, give parameters containing small but measurable errors.

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