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Crystal structure of 1,3-bis-{[4-(acetyl-sulfanyl)phenyl]ethynyl}azulene.

ABSTRACT: In the title compound, C30H20O2S2, the dihedral angles between the central azulene ring system (r.m.s. deviation = 0.039 Å) and the pendant benzene rings are 28.96 (7) and 55.15 (7)°. The dihedral angles between the benzene rings and their attached acetyl-sulfanyl groups are 59.60 (10) and 84.79 (10)°. The expected π-π stacking inter-actions are not observed in the crystal structure; instead, the packing features C-H⋯O hydrogen bonds, which link the mol-ecules into C(12) [010] chains, which are supported by weak C-H⋯π contacts.

SUBMITTER: Forster S

PROVIDER: S-EPMC4719999 | biostudies-literature |

REPOSITORIES: biostudies-literature

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Project description:Reported in this contribution are the synthesis and crystal structures of new mono- and bis-phenyl-acetyl-ides based on CoIII(DMC) (DMC is 5,12-dimethyl-1,4,8,11-tetra-aza-cyclo-tetra-deca-ne). Chlorido-(5,12-dimethyl-1,4,8,11-tetra-aza-cyclo-tetra-deca-ne)(phenyl-ethyn-yl)cobalt(III) chloride-aceto-nitrile-methanol (1/1/1), [Co(C8H5)Cl(C12H28N4)]Cl·CH3CN·CH3OH, 1, and (5,12-dimethyl-1,4,8,11-tetra-aza-cyclo-tetra-deca-ne)bis-(phenyl-ethyn-yl)cobalt(III) tri-fluoro-methane-sulfonate-di-chloro-methane (2/1), [Co(C8H5)2(C12H28N4)]2(CF3SO3)2·CH2Cl2, 2, were prepared under weak-base conditions in satisfactory yields. Single-crystal X-ray diffraction studies revealed that both 1 and 2 adopt a pseudo-octa-hedral symmetry in which the Cl-Co-C angles of 1 and C-Co-C of 2 range from 177.7 (2) to 178.0 (2)° and from 177.67 (9) to 179.67 (9)°, respectively. In both structures, the CoIII metal center is coordinated in the equatorial plane by four N atoms, in which the N-Co-N angles range from 85.6 (3) to 94.4 (3)°. The structure of 1 features two crystallographically independent mol-ecules in its triclinic cell (Z' = 2), which are related to each other by pseudo-monoclinic symmetry. The crystal investigated was twinned by a symmetry operator of the approximate double-volume C-centered cell (180° rotation around [201] of the actual triclinic cell), with a refined twin ratio of 0.798 (3) to 0.202 (3). Both methanol solvent mol-ecules in 1 are disordered, the major occupancy rates refined to 0.643 (16) and 0.357 (16). Compound 2 also contains two mol-ecules in the asymmetric unit, together with two tri-fluoro-methane-sulfonate anions [of which one is disordered; occupancy values of 0.503 (16) and 0.497 (16)] and a disordered di-chloro-methane [occupancy values of 0.545 (12) and 0.455 (12)].

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