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X-ray structure of cyanamide at 108 K

<h2>Acta Crystallographica Section C</h2><h3>Crystal Structure Communications</h3><h3>0108-2701</h3> <h2>research papers (organic compounds)</h2> Volume 44 Part 11 Pages 1979-1981 November 1988 <h2>X-ray structure of cyanamide at 108 K</h2> L. Denner, P. Luger and J. Buschmann Acta Cryst. (1988). C44, 1979-1981 X-ray Structure of Cyanamide at 108 K BY Louis DENNER, PETER LUGER AND JiJRGEN BUSCHMANN Institut fiir Kristallographie, Freie Universitdt Berlin, Takustrasse 6, D-1000 Berlin 33, Federal Republic of Germany (Received 13 April 1988; accepted 23 June 1988) Abstract. CH2N2, Mr= 42.04, orthorhombic, Pbca, a=6.856(1), b=6.628(1), c= 9.147 (1) ,~, V= 415.7 A3, Z = 8, Dx = 1.343 g cm-3, 2(Mo Ka) = 0.71069 ,/k, g --- 1.09 cm-~, F(000) = 176, T= 108 (1)K, R =0-051 for 598 unique observed reflec- tions. The cyanamide molecule is not totally planar. It has a pyramidal structure at the amino group. The N(1)-C-N(2) angle is 178.1 (1)°. One cyanamide molecule is linked to four neighbouring molecules by two pairs of symmetry-related hydrogen bonds. Introduction. Experimental results with microwave, infrared and Raman spectroscopy suggest that the cyanamide molecule has a non-planar structure in the ground state (Daoudi, Pouchan & Sauvaitre, 1982; Birk & Winnevisser, 1986). Ab initio studies on cyanamide predict a planar http://www.deepdyve.com/assets/images/DeepDyve-Logo-lg.png Acta Crystallographica Section C: Crystal Structure Communications International Union of Crystallography

X-ray structure of cyanamide at 108 K

Abstract

<h2>Acta Crystallographica Section C</h2><h3>Crystal Structure Communications</h3><h3>0108-2701</h3> <h2>research papers (organic compounds)</h2> Volume 44 Part 11 Pages 1979-1981 November 1988 <h2>X-ray structure of cyanamide at 108 K</h2> L. Denner, P. Luger and J. Buschmann Acta Cryst. (1988). C44, 1979-1981 X-ray Structure of Cyanamide at 108 K BY Louis DENNER, PETER LUGER AND JiJRGEN BUSCHMANN Institut fiir Kristallographie, Freie Universitdt Berlin, Takustrasse 6, D-1000 Berlin 33, Federal Republic of Germany (Received 13 April 1988; accepted 23 June 1988) Abstract. CH2N2, Mr= 42.04, orthorhombic, Pbca, a=6.856(1), b=6.628(1), c= 9.147 (1) ,~, V= 415.7 A3, Z = 8, Dx = 1.343 g cm-3, 2(Mo Ka) = 0.71069 ,/k, g --- 1.09 cm-~, F(000) = 176, T= 108 (1)K, R =0-051 for 598 unique observed reflec- tions. The cyanamide molecule is not totally planar. It has a pyramidal structure at the amino group. The N(1)-C-N(2) angle is 178.1 (1)°. One cyanamide molecule is linked to four neighbouring molecules by two pairs of symmetry-related hydrogen bonds. Introduction. Experimental results with microwave, infrared and Raman spectroscopy suggest that the cyanamide molecule has a non-planar structure in the ground state (Daoudi, Pouchan & Sauvaitre, 1982; Birk & Winnevisser, 1986). Ab initio studies on cyanamide predict a planar
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