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Crystal Structure of [tris-(4,4'-bi-pyridine)]-diium bis-(1,1,3,3-tetra-cyano-2-eth-oxy-propenide) Trihydrate

Crystal Structure of [tris-(4,4'-bi-pyridine)]-diium bis-(1,1,3,3-tetra-cyano-2-eth-oxy-propenide) Trihydrate

Fatima Setifi, Arto Valkonen, Zouaoui Setifi, Sami Nummelin, Rachid Touzani, Christopher Glidewell

Acta Crystallogr E Crystallogr Commun. 2016 Aug 5;72(Pt 9):1246-1250.

PMID: 27920908

Abstract:

The title hydrated salt, C30H26N62+·2C9H5N4O-·3H2O, was obtained as an unexpected product from the hydro-thermal reaction between potassium 1,1,3,3-tetra-cyano-2-eth-oxy-propenide, 4,4'-bi-pyridine and iron(II) sulfate hepta-hydrate. The cation lies across a twofold rotation axis in the space group I2/a with the other components all in general positions. In the cation, the H atom linking the pyridine units is disordered over two adjacent sites having occupancies of 0.66 (4) and 0.36 (4), i.e. as N-H⋯N and N⋯H-N. The water mol-ecules of crystallization are each disordered over two sets of atomic sites, having occupancies of 0.522 (6) and 0.478 (6) for one, and 0.34 (3) and 0.16 (3) for the other, and it was not possible to reliably locate the H atoms associated with these partial-occupancy sites. In the crystal, four independent C-H⋯N hydrogen bonds link the ionic components into a three-dimensional network.

Chemicals Related in the Paper:

Catalog Number	Product Name	Structure	CAS Number	Price
AP13463439	Iron(II) sulfate hydrate		13463-43-9	Price

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