title: Crystal structure of (3E,5E)-3,5-bis-[4-(di-ethyl-aza-nium-yl)benzyl-idene]-1-methyl-4-oxopiperidin-1-ium trichloride dihydrate: a potential biophotonic material.
abstract: In the trication of the title hydrated mol-ecular salt, C28H40N3O(3+)·3Cl(-)·2H2O, the central heterocyclic ring adopts a sofa conformation, with the exocyclic N-C bond in an equatorial orientation. The dihedral angles between the planar part of this heterocyclic ring and the two almost flat side-chain fragments, which include the aromatic ring and bridging atoms, are 28.8 (1) and 41.1 (1)°. Both di-ethyl-aza-niumyl substituents have a tetra-hedral geometry, while the dihedral angles between the above-mentioned flat part of the aryl fragments and the imaginary planes drawn through atoms C-N-C of the di-ethyl-aza-niumyl substituents are 86.3 (2) and 80.4 (1)°, respectively. In the crystal, N-H⋯Cl hydrogen bonds link the cations and anions into [100] chains. The chains are cross-linked by numerous C-H⋯O and C-H⋯Cl inter-actions, generating a three-dimensional network. One of the chloride ions is disordered over two adjacent positions in a 0.895 (4):0.105 (4) ratio.
authors: Department of Chemistry, University of North Texas, Denton, TX 76203, USA.
authors: Volodymyr V
authors: VV
authors: Nesterov
authors: CAMCOR Center for Advanced Materials Characterization in Oregon, University of Oregon, Eugene, Oregon 97403-1443, USA.
authors: Lev N
authors: LN
authors: Zakharov
authors: Department of Chemistry, University of North Texas, Denton, TX 76203, USA.
authors: Vladimir N
authors: VN
authors: Nesterov
authors: Department of Biological Sciences, University of North Texas, Denton, TX 76203, USA.
authors: Vladimir
authors: V
authors: Shulaev
keywords: X-ray analysis; biophotonic material; crystal structure; hydrogen bonding; piperidinium salt