K. Okuyama, Yoshie Soboi, N. Iijima
May 1, 1988
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Journal
Bulletin of the Chemical Society of Japan
Abstract
Dioctadecyldimethylammonium bromide monohydrate (2C18N+2C1Br−·H2O), C38H80NBr·H2O, was crystallized from its solution in chloroform and hexane. The crystals are triclinic with the space group P\bar1, Z=2, a (normal to the bilayer surface)=3.811(2), b=0.7890(2), c=0.7418(2) nm, α=104.37(3), β=103.06(4), and γ=74.93(3)°. The structure was solved by the direct method and refined by the block-diagonal least-squares procedure: R=0.08 for 3121 observed reflections. The crystal structure consists of bimolecular layers stacking regularly along the a-direction. The two amphiphile molecules in the unit cell are related by centrosymmetry and pack tail to tail in a bilayer structure with tilting hydrocarbon chains by about 45° to the bilayer surface. The packing cross section per molecule in the layer plane is 0.567 nm2. The hydrocarbon chains pack with an triclinic (T//) subcell with dimensions of as=0.42, bs=0.49, cs=0.26 nm, αs=88, βs=104, and γs=111°. One of the two alkyl chains bends near the nitrogen atom and c...