The crystal and molecular structure of 1, 2, 3, 4-tetrachloro-5, 6-diphenylcalicene
- 12 May 1970
- journal article
- Published by The Royal Society in Proceedings of the Royal Society of London. Series A. Mathematical and Physical Sciences
- Vol. 316 (1527) , 551-573
- https://doi.org/10.1098/rspa.1970.0096
Abstract
X-ray structure analysis shows unequivocally that tetrachlorodiphenylcalicene is a polyolefin. The crystals are orthorhombic, space group P212121, with a = 11.588, b = 21.158, c = 7.020Å, Z = 4. The structure has been refined by full-matrix least-squares analysis with anisotropic temperature parameters for the heavy atoms and isotropic parameters for the hydrogen atoms. Refinement converged at an R-value of 0.057 for the 1836 observed reflexions. A novel method was used to test theoretical models and compare them with the experimentally determined structure. The method is an extension of the constrained refinement technique suggested by Waser in which subsidiary conditions are treated as observations and the constraints are defined by specifying distances between atom pairs.Keywords
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