4-(Naphthalene-2-carboxamido) pyridin-1-ium thiocyanate-N-(pyridin-4-yl)- naphthalene-2-carboxamide (1/1)


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Saeed S., Rashid N., Butcher R. J. , Yildirim S. , Hussain R.

Acta Crystallographica Section E: Structure Reports Online, vol.68, no.10, 2012 (Journal Indexed in SCI Expanded) identifier identifier

  • Publication Type: Article / Article
  • Volume: 68 Issue: 10
  • Publication Date: 2012
  • Doi Number: 10.1107/s1600536812039864
  • Title of Journal : Acta Crystallographica Section E: Structure Reports Online

Abstract

The asymmetric unit of the title compound, C16H 13N2O+·-NCS-·C 16H12N2O, contains two N-(pyridin-4-yl) naphthalene-2-carboxamide molecules, both are partially protonated in the pyridine moiety, i.e. the H atom attached to the pyridine N atom is partially occupied with an occupancy factor of 0.61 (3) and 0.39 (3), respectively. In the crystal, protonated and neutral N-(pyridin-4-yl) naphthalene-2-carboxamide molecules are linked by N - H·N hydrogen bonding; the thiocyanate counter-ion links with both protonated and neutral N-(pyridin-4-yl) naphthalene-2-carboxamide molecules via N - H·S and N - H·N hydrogen bonding. The dihedral angles between the pyridine ring and naphthalene ring systems are 11.33 (6) and 9.51 (6)°, respectively. π-π stacking is observed in the crystal structure, the shortest centroid-centroid distance being 3.5929 (8) Å. The crystal structure was determined from a nonmerohedral twin {ratio of the twin components = 0.357 (1):0.643 (1) and twin law [1̄00 01̄0 1̄01]}.