Structure Determination

Manuscripts submitted to the Structure Determination section should report the structure elucidation (most commonly using single-crystal X-ray diffraction) of one compound along with the synthetic procedure and ancillary chemical/spectroscopic characterization. Structures may alternatively be determined by multi-dimensional NMR spectroscopy, electron diffraction, or a combination of techniques. In keeping with the overall aims of Molbank, the goal should be to disseminate synthetic and structural information on novel compounds that might otherwise be lost. However, there is also the option to submit manuscripts that present data for known compounds that have not previously been structurally characterized. When diffraction methods are used as a tool, the data should be deposited with the Crystallography Open Database (COD) or the Cambridge Crystallographic Data Centre (CCDC). Submissions to the Structure Determination section should include some form of explicit comparison of the reported structure to other related structures already in the literature. For example, from a narrow search of the Cambridge Structural Database. In addition, authors should discuss the lattice structure (significant inter-moiety contacts, H-bonding, etc.) of their reported compound, with the use of a Figure to illustrate this. A concise summary of the diffraction parameters for a single structure should be included in the main body of the article, together with selected derived geometric data that are directly relevant to describing the structure and its significant features. More extensive parameter tables should be provided in the Supplementary Materials file.