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N,N'-Bis-[(E)-2-fluoro-benzyl-idene]-1-(2-fluoro-phen-yl)methane-diamine.

ABSTRACT: In the title compound, C(21)H(15)F(3)N(2), the benzene ring bonded to the central C atom forms dihedral angles of 77.5?(7) and 89.0?(5)°, respectively, with the remaining two benzene rings. Weak inter-molecular C-H?F hydrogen bonds link the mol-ecules into chains propagated in [101]. The crystal packing exhibits weak ?-? inter-actions as evidenced by relatively short distances between the centroids of the aromatic rings [3.820?(7) and 3.971?(5)?Å]. A MOPAC PM3 optimization of the mol-ecular geometry in vacuo supports a suggestion that inter-molecular forces have a significnt influence on the mol-ecular conformation in the crystal.

SUBMITTER: Jasinski JP

PROVIDER: S-EPMC2979692 | biostudies-literature | 2010 Jan

REPOSITORIES: biostudies-literature

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N,N'-Bis-[(E)-2-fluoro-benzyl-idene]-1-(2-fluoro-phen-yl)methane-diamine.

Jasinski Jerry P JP Butcher Ray J RJ Hakim Al-Arique Q N M QN Yathirajan H S HS Narayana B B

Acta crystallographica. Section E, Structure reports online 20100123 Pt 2

In the title compound, C(21)H(15)F(3)N(2), the benzene ring bonded to the central C atom forms dihedral angles of 77.5 (7) and 89.0 (5)°, respectively, with the remaining two benzene rings. Weak inter-molecular C-H⋯F hydrogen bonds link the mol-ecules into chains propagated in [101]. The crystal packing exhibits weak π-π inter-actions as evidenced by relatively short distances between the centroids of the aromatic rings [3.820 (7) and 3.971 (5) Å]. A MOPAC PM3 optimization of the mol-ecular geom ...[more]

PMID: 21579838

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