The discussion focuses on drawing tetrahedral ice structures, specifically H2O molecules arranged in a tetrahedral formation. ChemDraw is identified as inadequate for 3D representations, which necessitates the use of 3D coordinates sourced from databases like the Inorganic Crystal Structure Database (ICSD). The conversation highlights the importance of file formats such as CIF (Crystal Information File) and XYZ for representing these structures. Visualization tools like JMol are recommended for creating images of 3D structures.
PREREQUISITESChemists, molecular modelers, and researchers interested in visualizing and understanding the 3D structures of ice and other molecular compounds.
Got it. ICSD stands for 'Inorganic' Crystal Structure Database.alxm said:Well ChemDraw is good for and typically used for 'flat' structures. If you want to show a 3D structure, like say, a unit cell, you'll need the 3D coordinates, either by creating yourself, or getting a file somewhere like the ICSD (internet crystal structure database).
The typical files for this are CIF (Crystal Information file) and there's also XYZ (essentially raw coordinates) and other formats. There's a CIF program, as well as JMol and a bunch of other visualization software for creating images of such 3D structures.