H-S-CH2-CH2-OH.

Mr. Mosahebfard,

Please find below 3 patents claiming crystallographic determination of 2-mercaptoethanol SS-bridged derivative and 2-mercaptoethanol-Ag+ complex. Recent is the first one, so that you can request single crystal X-ray diffraction data.

1. bis(2-hydroxyethyl) disulfide

Iowa State University Research Foundation, Inc.; Zhao, Y.

Patent: US2013/101516 A1 (2013)

2. Ag-C2H5OS

Andersson, L. O.

Patent: SE349873 (1972) C.A. 79 (1973) 99183

Andersson, L. O.

Patent: FR2138346 (1973) C.A. 79 (1973) 59983

Hmm, I suppose there is some confusion about what Mr. Mosahebfard is looking for. He said "ligand" and "molecular structure," so I was not thinking of crystal structure. On the other hand, he is using Quantum Espresso, a solid state code.

Mr.  Ramachandran,

Mr. Mosahebfard has written 'atomic positions'

thanks for your responses

I read your answers just now as I was so busy these days. In fact I need to know exact atomic positions of this molecule according to x-y-z coordinates in angstrom for example.