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The crystal structure of hydrazinium trinitromethide, (N2H5+[C(NO2)3]- at ~ -160 C)

1970; The National Institute of Standards and Technology; Volume: 74A; Issue: 3 Linguagem: Inglês

10.6028/jres.074a.026

2376-5704

Brian Dickens,

Energetic Materials and Combustion

The c rysta l stru cture of hydrazin ium trinitrom ethide (N , Ht [C(NO,):.j-) has been de te rm ined using 1914 x-ray data colle cte d photographi cally from a single c rystal held at --160 °C.Th e unit ce ll a t --160 °C is a = 7. 91 (2) .b = Il.77(2), c= 13.98(2) A. f3 = 104.9(3)°,a nd co nt ains e ight formul a weight s in s pace gro up P2,/ n.Th e cal c ul a ted de ns it y is 1.93 g' c m-a Th e s tru cture ha s bee n re fined isotrop ica Uy to I< = 0.10 by fu ll-matrix least-squares proced ures.The two c rystallographi ca Uy in depe nde nt trinitrom ethide anion s are prop ell er shap ed , with an gles of 41°, 7°, 8°, and 74°, 5°, 4°, res pec tive ly, between th e N02 and C N" plane normal s.The ce ntral C N " pa rt of eac h ani on is almos t planar.In on e an ion , the C atom is 0.008 A out of th e N " plane; in th e oth e r, th e C ato m is 0.033 A out of th e N3 plane.Hydroge n atoms have bee n located approximately in an electron de ns ity d iffe re nce synth esis.Their positions agr ee with tho se obtained from ind e pe nd e nt calculati ons involving th e minimization of a fun ction whi c h is a fir st approximation to the electrostatic hydrogen bondin g e ne rgy.Th ese ana lyses prov id e e vidence that one hydrazinium ion is eclipsed and th e oth e r is stagge red.