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MNDO and density functional calculations predict the values of 6.9 and 6.3 D, respectively: J. P. B. Sandall, M. Heggie, private communication to R. Taylor.
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Sandall, J.P.B.1
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44
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85018121385
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note
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2 using SHELXTL, R1=0.049 (for 6426 reflections with 1>2σ>(1), wR2=0.118 (for all reflections), Crystallographic data (excluding structure factors) for the structure reported in this paper have been deposited with the Cambridge Crystallographic Data Centre as supplementary publication no. CCDC-142291. Copies of the data can be obtained free of charge on application to CCDC, 12 Union Road, Cambridge CB2 1EZ, UK (fax: (+44) 1223-336-033; e-mail: deposit@ccdc.cam.ac.uk).
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