CRYSTAL AND MOLECULAR-STRUCTURE OF (2-AMINO-4-METHYL-1-PYRIDINIO) CYANOBORANE

The crystal structure of the title compound, C7H10N3B, has been determ ined by X-ray diffraction using CuKalpha radiation. The crystals are m onoclinic, P2(1)/c with a = 6.941(2), b = 15.961(3), c = 7.739(2) angs trom, beta = 90.5(2)-degrees and Z = 4. The structure was solved by di rect methods, and refined by full matrix least squares to a final R-va lue of .056 with 833 observed reflections. The molecule is in the elon gated form, but is not planar; the torsion angle C(2)-N(1)-B-C(8) is 8 2.9(4)-degrees. The bond distances N(1)-B = 1.587(5) angstrom; B-C(8) = 1.586(6) angstrom, C(8) = N(3) = 1.134(5) angstrom. The B-C-N moiety is slightly [176.9(4)-degrees] nonlinear. The molecules are linked by weak hydrogen bonds N(2)-H(1N) . . . N(3), N(2)-N(3) = 3.055(5) angst rom and N(2)-H(2N) . . . N(3), N(2)-N(3) = 3.165 angstrom.