Structures of two precursors to organic charge-transfer salts: 1,3-dithiolo[4,5-b][1,4]dithlin-2-thione and 1,3-dithiolo[4.5-b] [1,4]dithilin-2-one
C{sub 5}H{sub 4}S{sub 4}O (1), M{sub r} = 208.343, monoclinic, P2{sub 1}/n, a = 6.664 (2), b = 16.535 (6), c = 7.281 (2) {angstrom}, {beta} = 97.84 (3), V = 794.8 (5) {angstrom}{sup 3}, Z = 4, D{sub x} = 1.741 Mg m{sup {minus}3}, {lambda} (MoK{alpha}) = 0.71073 {angstrom}, {mu} = 1.07 mm{sup {minus}1}, F(000) = 424, T = 298 K, R(F) = 0.048 for 2338 reflections. C{sub 5}H{sub 4}S{sub 5} (2), M{sub r} = 224.39, monoclinic, P2{sub 1}/n, a = 10.765 (2), b = 5.879 (2), c = 13.479 (2) {angstrom}, {beta} = 92.66 (2), V = 852.2 (4) {angstrom}{sup 3}, Z = 4, D{sub x} = 1.749 Mg m{sup {minus}3}, {lambda} (MoK{alpha}) = 0. 71073 {angstrom}, {mu} = 1.23 mm{sup {minus}1}, F(000) = 456, T = 298 K, R(F) = 0.059 for 2491 reflections. Structure determinations for intermediates 1 and 2 were undertaken as part of a qualitative theoretical study of the changes in the geometries of organic donor molecules which occur with charge transfer. Although the geometries of 1 and 2 are nearly identical, the packing of these molecules in the unit cells is quite different. The molecular packing patterns are undoubtedly related to differences in the C-H{hor_ellipsis}chalcogen interactions for the thio and keto substituents.
- Research Organization:
- Argonne National Lab., IL (United States)
- Sponsoring Organization:
- USDOE, Washington, DC (United States)
- DOE Contract Number:
- W-31109-ENG-38
- OSTI ID:
- 10132894
- Report Number(s):
- ANL/MSD/PP--71503; ON: DE94008123
- Country of Publication:
- United States
- Language:
- English
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