Kamath, N. U. ; Venkatesan, K. (1984) A polarized, twisted, ethylene: structure of 3,3-bis(methylthio)-2-nitro-2-propene-1-nitrile, C5H6N2O2S2 Acta Crystallographica Section C, 40 (7). pp. 1211-1214. ISSN 0108-2701
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Official URL: http://scripts.iucr.org/cgi-bin/paper?a23743
Related URL: http://dx.doi.org/10.1107/S010827018400737X
Abstract
Mr=190, monoclinic, P21/n, a=4.123 (1), b=13.096 (3), c=15.126 (3) Å, β=93.8 (2)°, V= 814.9 Å3, Z=4, Dm=1.540 (3), Dx=1.548 (3)g cm-3, λ(Cu Kα)=1.5418 Å, μ=53.64 cm-1, F(000)=392.0, T=293 K. Final R=0.054 for 1119 signficant reflections. The C=C bond length is 1.376 (4) Å which indicates only a moderate polarization, with a DNMR rotational barrier of 80.2 kJ mol-1. The molecule is twisted about the C=C by 12.8°. A reasonable correlation between rotational barrier (DNMR studies) and C=C bond leghths (X-ray measurements) has been obtained.
| Item Type: | Article |
|---|---|
| Source: | Copyright of this article belongs to International Union of Crystallography. |
| ID Code: | 66642 |
| Deposited On: | 27 Oct 2011 04:07 |
| Last Modified: | 27 Oct 2011 04:07 |
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