The Crystal Structure of Hydrazinium Trinitromethide, ( N 2 H 5 + C ( N O 2 ) 3 - a t ~ - 16 0 ° C )

Journal of Research of the National Bureau of Standards. Section A, Physics and Chemistry
Brian Dickens

Abstract

The crystal structure of hydrazinium trinitromethide ( N 2 H 5 + [ C ( NO 2 ) 3 ] - ) has been determined using 1914 x-ray data collected photographically from a single crystal held at ~ - 160 °C. The unit cell at ~ - 160°C is a = 7.91(2). b = 11.77(2), c = 13.98(2) Å, β = 104.9(3)°. and contains eight formula weights in space group P21/n. The calculated density is 1.93 g · cm-3. The structure has been refined isotropically to R = 0.10 by full-matrix least-squares procedures. The two crystallographically independent trinitromethide anions are propeller shaped, with angles of 41°, 7°, 8°, and 74°. 5°, 4°, respectively, between the NO2 and CN3 plane normals. The central CN3 part of each anion is almost planar. In one anion, the C atom is 0.008 Å out of the N3 plane; in the other, the C atom is 0.033 Å out of the N3 plane. Hydrogen atoms have been located approximately in an electron density difference synthesis. Their positions agree with those obtained from independent calculations involving the minimization of a function which is a first approximation to the electrostatic hydrogen bonding energy. These analyses provide evidence that one hydrazinium ion is eclipsed and the other is staggered.

Citations

Dec 17, 2008·Chemistry : a European Journal·Yangen HuangJean'ne M Shreeve
Sep 18, 2009·The Journal of Physical Chemistry. a·Vitaly G Kiselev, Nina P Gritsan
Oct 24, 2018·Journal of the American Chemical Society·Amanda F BaxterRalf Haiges

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