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Crystallography Open Database (COD)
shapeXT provides seamless, direct access to the Crystallography Open Database (COD). With over 400,000 open-access crystal structures available, you can instantly fetch and visualize molecules, extended solids, and frameworks without having to manually download files from your web browser.
How to Import a Structure
- In the top menu bar, navigate to File → Import → Import Structure from COD…
- A dialog box will appear. Enter the 7-digit COD ID (
1000000–9999999) of the desired structure. - Click Import Structure (or press Enter).
- shapeXT will automatically fetch the data from the database and render the structure immediately.
Tip: If you do not know the ID of a specific compound, you can use the search mask on the official COD website to find it, and then plug the resulting 7-digit ID directly into shapeXT.
Example Structures
If you want to test the capabilities of shapeXT or need some quick examples for teaching and presentations, here is a curated list of interesting COD IDs covering various fields of chemistry:
| COD ID | Category | Compound | Short Description |
|---|---|---|---|
1000041 | Teaching | Halite (NaCl) | The classic face-centered cubic ionic lattice. |
1011023 | Teaching | Water Ice Ih (H2O) | Ordinary hexagonal water ice. |
9011362 | Teaching | α-Sulfur (S8) | The stable orthorhombic form of sulfur at room temperature, featuring visually distinct crown-shaped cyclic molecules. |
3500015 | Teaching | Sucrose (C12H22O11) | Standard table sugar. |
9007531 | Solid State | Rutile (TiO2) | The common natural form of titanium dioxide. |
1001452 | Solid State | YBCO (YBa2Cu3O7) | A common high-temperature cuprate superconductor. |
2101932 | Organometallic | Ferrocene (Fe(C5H5)2) | A prototypical sandwich compound. |
4112548 | MOFs | MOF-5 (IRMOF-1) | A highly porous zinc-terephthalate framework. |
2300380 | MOFs | HKUST-1 | A copper-based MOF featuring secondary building units (paddlewheel nodes). |
4504094 | Biomimetic | Zinc Porphyrin | A metalloporphyrin framework. |
1007043 | Photochemistry | Silver Phosphate (Ag3PO4) | A robust visible-light-driven photocatalyst widely studied for solar water oxidation and organic pollutant degradation. |
7101903 | Organic Chemistry | Omeprazole | A complex pharmaceutical organic solid. |