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Fig. 2 | Journal of Cheminformatics

Fig. 2

From: A workflow for deriving chemical entities from crystallographic data and its application to the Crystallography Open Database

Fig. 2

2D and 3D representations of a metal coordination complex that follow the conventions of the cif-perceive-chemistry program. Single and double covalent bonds are marked using solid lines while the zero-order coordination bonds are marked using dashed lines. In the 3D representation carbon and hydrogen atoms that belong to the triisopropylphosphine (P\(^i\)Pr\(_3\)) ligands are depicted in a translucent manner for legibility purposes. The double bond between the carbon and iridium atoms reported in the original publication [31] is expressed as a zero-order bond with an extra 2- formal charge on the carbon atom and a 2+ formal charge on the iridium atom. The 3D structure is based on COD entry 4076812 and was visualised using Jmol [32]

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