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ChemDraw Beta 21.0 Portal
Status Planned
Created by Junming He
Created on Nov 8, 2021

3D structure irregularity for Fe-ligands

I tried out the new feature by applying (j,j) Cp-ligand and (J,J) Pi-benzene ligand on a 'Fe' atom. Interestingly when I applied the 3D Clean Up feature onto the molecules the Fe-Cp-ligand showed an irregular Cp arrangement. When a 90-degree turn is applied to the 3D structure we can see that the Cp ring is detached/ 3D Clean Up breaks the Cp ring completely (screenshot 1). A similar feature is seen when a 90-degree turn is applied onto Fe-Pi-benzene where the Fe atom is far away from the ligands (Screenshot 2)


I also copied the structures as 3MF and pasted them onto Powerpoint (Screenshot 3). The Fe-Cp-ligand shows a clear disoriented Cp ligand + The Colour scheme of the Fe atom and the bonds make it appear like a 'water' molecule (Screenshot 3). I've drawn H2O molecule for a direct comparison

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  • Admin
    Pierre Morieux
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    Nov 9, 2021

    Getting multi-center attachments to behave properly in 3D is in the works as we speak.