3,7-Dinitronoradamantane, C9H12N2O4, and 3,7,9-trinitronoradamantane, C9H11N3O6.

3,7-Dinitronoradamantane is triclinic, space group P.hivin.1, with a 6.718(2), b 12.270(4), c 13.273(4) .ANG., alpha 64.19(2), beta 81.76(2), and gamma 89.25(2) Deg; Z = 2 (2 mols./Z), dc = 1.448; R = 0.050, Rw = 0.048 for 1870 reflections. 3,7,9-Trinitronoradamantane is orthorhombic, space group P2...

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Journal Title: Acta Crystallographica, Section C: Crystal Structure Communications Vol. C51; no. 4; pp. 703 - 706
Authors: Walter W. Zajac, Clifford George, Richard D. Gilardi, Thomas R. Walters, John H. Buzby
Format: Article
Published: 1995
Application Date: Naval Research Lab.,Washington,DC,USA.
Subjects:
mol
Summary: 3,7-Dinitronoradamantane is triclinic, space group P.hivin.1, with a 6.718(2), b 12.270(4), c 13.273(4) .ANG., alpha 64.19(2), beta 81.76(2), and gamma 89.25(2) Deg; Z = 2 (2 mols./Z), dc = 1.448; R = 0.050, Rw = 0.048 for 1870 reflections. 3,7,9-Trinitronoradamantane is orthorhombic, space group P21cn, with a 7.169(1), b 10.875(1), c 13.842(2) .ANG.; Z = 4, dc = 1.583; R = 0.032, Rw = 0.042 for 831 reflections. At. coordinates are given. The possible C2v mol. symmetry for the dinitronoradamantane compd. is not present; however, the C cages in each of [3a,6a-dinitrooctahydro-2,5-methanopentalene and 3a,6a,7-trinitrooctahydro-2,5-methanopentalene, resp.] have approx. C2v symmetry. Although the C-C-N-O torsion angles of the nitro groups differ significantly from the 90% required for C2v mol. symmetry, approx. C2 symmetry is maintained for both mols. in the asym. unit. Bond distances and angles are near expected values with the exception of the C3-C7 bond distance in both title compds. which avs. 1.594(4) .ANG..
ISSN: 0108-2701