N-Benzoyl-N′-(1,10-phenanthrolin-5yl)thio-urea dichloromethane hemisolvate monohydrate

Fatisha Liyana Mat Rashid, Yook Heng Lee, Jean Claude Daran, Mohammad Kassim

Research output: Contribution to journalArticle

1 Citation (Scopus)

Abstract

The title compound, C20H14N4OS·0. 5CH2Cl2·H2O, contains 1,10-phenanthroline and benzoyl fragments that adopt cisoid and transoid conformations respectively, with respect to the S atom. In the crystal, molecules are linked by intermolecular O-H⋯O, O-H⋯N, N-H⋯O and C-H⋯O hydrogen bonds, forming chains along [011]. Weak C-H⋯π and slipped π-π stacking inter-actions [centroid-centroid distances = 3.715 (3), 3.684 (3) and 3.574 (2) Å] are also observed. In addition to an ordered water molecule of solvation, there is a disordered dichloro-methane solvent molecule which was difficult to model correctly. The contributions to the electron density for this molecule was removed using the SQUEEZE procedure in PLATON [Spek (2009). Acta Cryst. D65, 148-155].

Original languageEnglish
JournalActa Crystallographica Section E: Structure Reports Online
Volume67
Issue number6
DOIs
Publication statusPublished - Jun 2011

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Methylene Chloride
Dichloromethane
ureas
Urea
Molecules
centroids
molecules
Solvation
Carrier concentration
solvation
Conformations
Hydrogen bonds
Methane
methane
fragments
hydrogen bonds
Atoms
Crystals
Water
water

ASJC Scopus subject areas

  • Condensed Matter Physics
  • Materials Science(all)
  • Chemistry(all)

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N-Benzoyl-N′-(1,10-phenanthrolin-5yl)thio-urea dichloromethane hemisolvate monohydrate. / Rashid, Fatisha Liyana Mat; Lee, Yook Heng; Daran, Jean Claude; Kassim, Mohammad.

In: Acta Crystallographica Section E: Structure Reports Online, Vol. 67, No. 6, 06.2011.

Research output: Contribution to journalArticle

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N2 - The title compound, C20H14N4OS·0. 5CH2Cl2·H2O, contains 1,10-phenanthroline and benzoyl fragments that adopt cisoid and transoid conformations respectively, with respect to the S atom. In the crystal, molecules are linked by intermolecular O-H⋯O, O-H⋯N, N-H⋯O and C-H⋯O hydrogen bonds, forming chains along [011]. Weak C-H⋯π and slipped π-π stacking inter-actions [centroid-centroid distances = 3.715 (3), 3.684 (3) and 3.574 (2) Å] are also observed. In addition to an ordered water molecule of solvation, there is a disordered dichloro-methane solvent molecule which was difficult to model correctly. The contributions to the electron density for this molecule was removed using the SQUEEZE procedure in PLATON [Spek (2009). Acta Cryst. D65, 148-155].

AB - The title compound, C20H14N4OS·0. 5CH2Cl2·H2O, contains 1,10-phenanthroline and benzoyl fragments that adopt cisoid and transoid conformations respectively, with respect to the S atom. In the crystal, molecules are linked by intermolecular O-H⋯O, O-H⋯N, N-H⋯O and C-H⋯O hydrogen bonds, forming chains along [011]. Weak C-H⋯π and slipped π-π stacking inter-actions [centroid-centroid distances = 3.715 (3), 3.684 (3) and 3.574 (2) Å] are also observed. In addition to an ordered water molecule of solvation, there is a disordered dichloro-methane solvent molecule which was difficult to model correctly. The contributions to the electron density for this molecule was removed using the SQUEEZE procedure in PLATON [Spek (2009). Acta Cryst. D65, 148-155].

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