calcium hydroxide with six water molecules

the goodman group
university of cambridge

Notes

This structure comes from minimising the energy of a Ca(OH)₂.6H₂O cluster using B3LYP

SMILES

[H]O[Ca]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H]

Canonical SMILES

InChI
InChI=1/Ca.2H2O/h;2*1H2/q+2;;/p-2
AuxInfo=1/1/N:3;2;4/rA:5nHOCaOH/rB:s1;s2;s3;s4;/rC:-1.4289,.2062,0;-.7145,-.2062,0;0,.2062,0;.7145,-.2062,0;1.4289,.2062,0;

MInChI v0.9
MInChIxe1 Ca 2H2O hxm2xa1H2xsq xp2xmxmxspxh 2

Structure files

MOL file ; PDB file

Conformation
B3LYP minimisation

Updated: 28 July 2006