Crystallographic Information File for Hexanal(C6H12O)

Materials Project Materials Project Data/API
1

Please add .cif file for hexanal

2

Hi @Guruprasad.G, this isn’t something we can help with. I’d advise downloading an .xyz file from PubChem or similar (eg see here for Hexanal) and “boxing” it to create a CIF, eg using pymatgen. If you want the crystal structure that this molecule crystallizes in, I would advise checking the Crystallography Open Database to see if they have it.