Crystallographic data

Crystallographic data for small molecules should be deposited with the Cambridge Crystallographic Data Centre (CCDC) using

It is recommended to inorganic crystal structures with the Inorganic Crystal Structure Database (ICSD), hosted by the FIZ Karlsruhe.

The deposition number must be supplied with the submitted manuscript. The following text shall be included in the manuscript regarding data deposited with the CCDC: "CCDC XX, XXX, and XXXX contain the supplementary crystallographic data for this paper. These data are provided free of charge by The Cambridge Crystallographic Data Centre." Similarly, the ICSD numbers should be included in the manuscript prior to submission.

Please use the free online Checkcif service provided by the International Union of Crystallography to check the quality of your crystal structure analysis and submit the original cif files along with your manuscript.

3D structure analysis data of large biological molecules, such as proteins and nucleic acids, have to be deposited with the Protein Data Bank (PDB). Data deposition and release policies are available from The validation report obtained from the PDB (see should be submitted together with the manuscript.

A conventional line drawing of the structure should normally be included, together with the atom-numbering scheme. Packing diagrams can be included if they illustrate a specific chemical point.

Chemistry Squared

ISSN: 2604-0794

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