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The Crystal and Molecular Structure of Dipropargyldiphenylmethane
The Crystal and Molecular Structure of Dipropargyldiphenylmethane
Journal of the Korean Chemical Society. 1993. May, 37(5): 473-476
  • Published : May 20, 1993
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Ahn, Choong Tai
Choi, Sam-Kwon

Abstract
Dipropargyldiphenylmetane, $C_{19}H_{16}, crystallizes in a monoclinic space group $C2/_c$$ with a = 11304(3), b = 20.799(5), c = 6.622(2)${\AA}$, ${\beta} = 112.8(3)^{\circ}$, Z = 4, V = 1435.3${\AA}^3,\;F(000)\;=\;520,\;D_c\;=\;1.14g{\cdot}cm^{-3}$ and ${\mu}\;=\;0.32\;cm^{-1}$. The structure was solved by direct methods and all non-H atoms were identified in the E-map. The final refinement gave R = 0.055 from 1328 unique observed reflections with I $\geq$ -1.0 $\sigma(I).$ The molecule belongs to the point group $C_2$ of Symmetry by possessing the 2-fold axis which coincides witeh the crystallographic symmetry axis in the unit cell. The linear propargyl moiety is nearly $perpendicular(94.2)^{\circ}$ to the molecular plane of the benzene ring. The internal angle of methane carbon atoms in $108.1(1)^{\circ}$, bonding to the benzene and the propargyl moiety with the bond lengths of 1.530(2) and $1.560(2)\AA$, respectively. The shortest contant between the molecules is $3.538(2)\AA$ between C(9) and C(9) (-x, y, -1/2-z).