Structure and conformational analysis of a bidentate pro-ligand, C21H34N2S2, from powder synchrotron diffraction data and solid-state DFTB calculations

Ávila, E.E.; Mora, A.J.; Delgado, G.E.; Contreras, R.R.; Rincón, L.; Fitch, A.N.; Brunelli, M.

doi:10.1107/S0108768109027244

Acta Crystallographica Section B
Acta Crystallographica
Section B STRUCTURAL SCIENCE, CRYSTAL ENGINEERING AND MATERIALS

IUCr IT WDC

home archive editors for authors for readers submit subscribe open access

view article

Figure 4
Diagram showing the relocation of electron charge density over ring S(6) and S(5) that favor the formation of intramolecular hydrogen bonds in (I). Mulliken charges over the atoms were calculated from DFTB.

STRUCTURAL SCIENCE
CRYSTAL ENGINEERING
MATERIALS

ISSN: 2052-5206

Volume 65| Part 5| September 2009| Pages 639-646

doi:10.1107/S0108768109027244

Follow Acta Cryst. B

Search term		doi		Advanced search
Author		volume	page