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Crystal structure of alpha P 4 Se 3 (CN) 2 at 160 K
and ab initio molecular structures

B.W. Tattershall *, E.L. Sandham, W. Clegg,
J.Chem.Soc., Dalton Trans.,1997, 81-87

Measured Crystal Geometry of α-P4Se3(CN)2
Molecule in the crystal
Unit cell contains two identical molecules and their enantiomers
Stacking: three cell widths in b direction, one in a and c
Ab initio Geometries of Free Molecules at the RHF/3-21G* level
α-P4Se3(CN)2
α-P4S3(CN)2
P2Se5