Polarized ethylenes: structures of (1,3-dimethyl-2-imidazolidinylidene)malononitrile and (1,3-dimethyl-2-perhydropyrimidinylidene)malononitrile

Adhikesavalu, D. ; Venkatesan, K. (1982) Polarized ethylenes: structures of (1,3-dimethyl-2-imidazolidinylidene)malononitrile and (1,3-dimethyl-2-perhydropyrimidinylidene)malononitrile Acta Crystallographica - Section B: Structural Crystallography & Crystal Chemistry, 38 (3). pp. 855-859. ISSN 0567-7408

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Official URL: http://scripts.iucr.org/cgi-bin/paper?S05677408820...

Related URL: http://dx.doi.org/10.1107/S0567740882004233


Crystal structures of the title compounds, (I) and (II), have been determined by three-dimensional diffraction methods. Crystals of C8H10N4 (I) are monoclinic, space group P21/a with Z=4, Mr=162, a=7.965 (1), b=16.232 (2), c=7.343 (1) Å , β=113.54 (1)° , V=890.7 Å3, D,n=1.218, Dx = 1.208 gcm-3, μ (Cu Kα, λ=1.5418 Å)=6.47 cm-1, F(000) = 344. The crystals of C9H12N4 (II) are orthorhombic, space group P21cn, with Z=4, Mr=176, a = 7.983 (3), b=8.075 (2), c=14.652 (3) Å, V = 944.43 Å3, Dm=1.219, Dx=1.237 g cm-3, μ(Mo Kα, λ=0.7107 Å)=0.868 cm-1, F(000)=376. Both structures were solved by direct methods and refined to R=5.8% for (I) and 5.3 % for (II). The C-C double-bond distances are 1.407 (3) in (I) and 1.429 (6) Å in (II), appreciably longer than normal. The steric and push-pull effects result in rotation about the C=C bond, the rotation angles being 20.2 (3) in (I) and 31.5 (6) o in (II).

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