Using the Internet for Journal Resources

10-10:50 Tue 30th May in KK217 Cyber Coms

Finding Chemical Structures

CCDC stands for the Cambridge Crystalographic Data Center, and this is the world leading database for Inorganic Crystal structures. If an academic publishes an inorganic structure it must be deposited in the CCDC, and if you are searching for a structure this is the first place to look.

There is dedicated software that the academics at the university purchase for frequent use called "Mercury" which also includes a wide range of crystal structure visualisation and analysis tools. However the CCDC also has a web-based option for infrequent users which we will use today.

When a structure is deposited it must meet certain standards, and is allocated a uniqe identifier, for example In research we do not use standard internet search engines like "google" or "yahoo" we use specific journal based search engines

the CCDC websearch page can be accessed via this link: CCDC search and then follow the instructions below:

• Under "Identifier(s)" put IKAQUG
  
• leave all the other fields empty and press the search button
• the following should appear
  
• the molecule is 3D and movable by your mouse, have a go enlarging and spinning the molecule
• click on the "no packing" triangle at the bottom, try first "unit cell" and then try "3x3x3"
• scroll down and view the chemical diagram
• scroll down and note the publication from where the structure is first reported

Finding Chemical Information

ChemSpider is a search engine for properties and data on compound.

• in the search put "urea", and press return

• the following should appear
  
• often there will be only one option, however sometimes there is more than one, here one has hydrogen and the other is deuterated
• click on the "1143" option which is urea (but in a tautomeric form) which corrects on the new page
  
• then click on "Properties" and pick "Experimental Data"
• have a look through the data recorded, for example the melting point is 135 degrees.
• ChemSpider is still developing so sometimes not all the data you need is there, this is particularly true of ionic liquids!
• you can also get data from chemical suppliers (eg Merck/Sigmaaldrich) and from the CRC Handbook of Chemistry and Physics

once you have loaded your crystal structure and used chemspider to find your solvent, and you have discussed the abstract with your partner, raise your hand for an academic to check your work. If you need to wait, or you finish early, go to the extra questions given in the introduction