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Written by

Caroline Davies-Brooks

Posted on

November 1, 2021

Chemistry is a fundamental science, necessary to understand ourselves, to understand our environment, and to be able to influence our environment. Chemistry is the interface between us and the rest of the world. The understanding chemistry gives us comes from understanding chemical structures and how these molecules interact with each other.

We have compiled a set of chemical structures which we have called “The Teaching Subset.”  These chemical structures have been carefully selected to help teach many different concepts, including:

  • chemical functional groups
  • chemical classes
  • VSEPR theory
  • chirality
  • isomerism
  • symmetry
  • coordination chemistry
  • drug molecules
  • common molecules
  • metal-organic frameworks (MOFs)
  • essential nutrient molecules

As you can see, there’s a lot that can be learned from this set of over 800 chemical structures—whether you’re just curious about what makes coffee a stimulant, what nutrients you need to eat, or if you need to brush up on VSEPR theory, isomerism, symmetry, or space groups. There’s something for everyone to enjoy learning

This is a 3D representation of the molecule of caffeine. The atoms have been located using X-ray crystallographic analysis, which means the angles and distances between the atoms are a true representation of how the molecule exists. The CSD refcode is CAFINE.  The IUPAC name is 1,3,7-trimethylpurine-2,6-dione. “Caffeine” is the common name, a synonym.

This is a 2D representation of the molecule of vitamin D2, something we could all be supplementing with during the winter months in the Northern Hemisphere. The CSD refcode is ERGCAL10. The IUPAC name is (1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol and the structure has many synonyms, such as Vitamin D2, ergocalciferol, calciferol, and viosterol.



This is a 3D representation of the structure of orthoboric acid with a trigonal planar geometry. The CSD refcode is JAGREP. The worksheets on VSEPR theory are here. This structure is one of the answers on this worksheet.


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Learn more about the CSD Teaching subset here.

Explore our free to access software in CSD-Community here, to allow you to show 3D crystal structures in the classroom.

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