Skip to main content

Research Repository

Advanced Search

Outputs (7)

Vanishing of the atomic form factor derivatives in non-spherical structural refinement – a key approximation scrutinized in the case of Hirshfeld atom refinement (2021)
Journal Article
Midgley, L., Bourhis, L. J., Dolomanov, O. V., Grabowsky, S., Kleemiss, F., Puschmann, H., & Peyerimhoff, N. (2021). Vanishing of the atomic form factor derivatives in non-spherical structural refinement – a key approximation scrutinized in the case of Hirshfeld atom refinement. Acta Crystallographica Section A: Foundations and Advances, 77(6), 519-533. https://doi.org/10.1107/s2053273321009086

When calculating derivatives of structure factors, there is one particular term (the derivatives of the atomic form factors) that will always be zero in the case of tabulated spherical atomic form factors. What happens if the form factors are non-sph... Read More about Vanishing of the atomic form factor derivatives in non-spherical structural refinement – a key approximation scrutinized in the case of Hirshfeld atom refinement.

Structural and antioxidant properties of guanylhydrazinium pyrazine-2-carboxylate (2021)
Journal Article
Packiaraj, S., Kousalya, L., Pushpaveni, A., Poornima, S., Puschmann, H., & Govindarajan, S. (2021). Structural and antioxidant properties of guanylhydrazinium pyrazine-2-carboxylate. Journal of Materials Science: Materials in Electronics, 32(6), 7704-7718. https://doi.org/10.1007/s10854-021-05489-2

In general, molecules with certain functional groups such as amine (-NH2) and carboxyl (-COOH) can promote the growth of co-crystals leading to the formation of supramolecular networks. However, if the differences in the pKa values of the two molecul... Read More about Structural and antioxidant properties of guanylhydrazinium pyrazine-2-carboxylate.