Crystal and molecular structure of organophosphorus insecticides. 12. Dowco 214

Journal Article · Sun Jul 01 04:00:00 EDT 1979 · J. Agric. Food Chem.; (United States)

DOI:https://doi.org/10.1021/jf60224a065· OSTI ID:5379948

Beckman, D E; Jacobson, R A

The crystal and molecular structure of Dowco 214 (O,O-dimethyl O-(3,5,6-trichloro-2-pyridyl) phosphorothioate) has been determined by single crystal X-ray techniques. It crystallizes in space group P1 with ..cap alpha.. = 11.598 (2), b = 13.619 (3), c = 8.281 (1) A, ..cap alpha.. = 94.65 (1), ..beta.. = 94.87 (2), and ..gamma.. = 79.97 (2)/sup 0/ with four molecules per unit cell (two per asymmetric unit). A modified Patterson superposition procedure yielded an initial model and subsequent least-squares refinement based on 3810 observed reflections (/F/sub 0//>3sigmaF/sub 0/) gave a final residual index of R = 0.078. The geometry around the phosphorus is distorted tetrahedral with the P-O bond to the aryl group being somewhat elongated relative to the others, averaging 1.616 (4) A vs 1.560 (4) and 1.547 (4) A. Charge densities as determined by CNDO methods are also presented, along with appropriate distances between positively charged centers.

• Research Organization: Ames Lab., IA
• OSTI ID: 5379948
• Journal Information: J. Agric. Food Chem.; (United States), Journal Name: J. Agric. Food Chem.; (United States) Vol. 27:4; ISSN JAFCA
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
400103* -- Radiometric & Radiochemical Procedures-- (-1987)
553000 -- Agriculture & Food Technology
60 APPLIED LIFE SCIENCES
COHERENT SCATTERING
CRYSTAL STRUCTURE
CRYSTALS
DIFFRACTION
INSECTICIDES
MOLECULAR STRUCTURE
MONOCRYSTALS
ORGANIC COMPOUNDS
ORGANIC PHOSPHORUS COMPOUNDS
PESTICIDES
SCATTERING
STRUCTURAL CHEMICAL ANALYSIS
X-RAY DIFFRACTION