Information card for entry 2000292

Structure parameters

• Formula: C21 H39 N S3
• Calculated formula: C21 H39 N S3
• SMILES: CCCCCCCCCCCCCCCCC1SC(SC=1[S-])=[N+](C)C
• Title of publication: Structure of 2-<i>N</i>,<i>N</i>-dimethylamino-5-hexadecyl-1,3-dithiolium-4-thiolate
• Authors of publication: Hjorth, M.; Thorup, N.; Jørgensen, M.; Bechgaard, K.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1991
• Journal volume: 47
• Journal issue: 7
• Pages of publication: 1548 - 1550
• a: 5.7017 ± 0.0006 Å
• b: 9.404 ± 0.001 Å
• c: 22.104 ± 0.004 Å
• α: 91.45 ± 0.01°
• β: 93.17 ± 0.01°
• γ: 104.17 ± 0.01°
• Cell volume: 1146.4 ± 0.3 ų
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: mo
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No