Abstract
CRYSTALS of pure dimethyltriacetylene1, H3CC≡CC≡CC≡CCH3, sealed in a Lindemann glass tube, are sufficiently stable at room temperature for detailed X-ray analysis. The crystal structure has the space-group R3̄m with one molecule in the rhombohedral unit cell. The centro-symmetrical molecule lies with its eight carbon atatoms extended along the triad axis, and four parameters suffice to define their positions completely. These parameters have been determined by a Fourier synthesis of the (h0h̄ l) structure factors; the atomic centres were located by the differential method with application of termination-of-series corrections2. The standard deviation of the bond-lengths is at present estimated to be 0.015 A., and it is hoped that further work now in progress may increase the accuracy of the analysis. The bond-lengths obtained are compared with those from related molecules in the accompanying table.
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JEFFREY, G., ROLLETT, J. Structure of Dimethyltriacetylene. Nature 166, 475 (1950). https://doi.org/10.1038/166475a0
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DOI: https://doi.org/10.1038/166475a0
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