CCDC




Scientific FAQs

How do I obtain Mogul?

Mogul is available as part of the Cambridge Structural Database (CSD) System which is released in November of each year. For further information on obtaining a copy please see Obtaining Products.

Can I search on bonds, angles and torsions involving metals?

It is possible to search for bond distances involving metals however it is not possible to search for angles and torsions involving metals. Other restrictions on the data currently included in the Mogul libraries are:

  • Bonds, angles and torsions involving hydrogen atoms are not yet included.
  • Only acyclic torsion angle data are included.
  • Only crystallographically independent dimensions are included, e.g. only half the bond lengths of a molecule on a centre of symmetry.
  • Large distributions (> 10,000 observations) are reduced to exactly 10,000 observations by random selection.

My search has given fewer hits than I expected, what can I do about this?

The number of hit fragments found that are structurally identical to the query fragment may, on occasion, not be sufficient. In such cases, Mogul can look for fragments that, while not identical to the query, are sufficiently closely related as to be relevant.

These fragments may then be incorporated into a generalised distribution, which therefore consists of observations from fragments that are similar to the query fragment as well as fragments that are identical to the query (if these exist).

For further information on performing generalised searches, please refer to the Mogul User Guide.

Why is my search taking so long?

Exact searches are almost always very quick, but generalised searches may be much slower. The selection mode (available within the Mogul search settings dialog box) provides some control over the speed of generalised searches, the relevance of the hits they find, and the size of the resulting distribution.

The Optimise for speed option gives the fastest generalised search speeds but will probably not find the most relevant fragments possible. For further information on configuring searches, please refer to the Mogul User Guide.

Can I filter search results?

Search results can be filtered to exclude solvents, elements above a certain weight, organic/organometallic compounds and structures with low experimental precision. To do this click on the Filters... button at the bottom of the Results and analysis pane.

How do I reference Mogul?

Mogul References




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