Information card for entry 2004442

Structure parameters

• Formula: C32 H21 Cl3 I4 N6 S18 Tl
• Calculated formula: C34 Cl4 I4 N6 S18 Tl
• Title of publication: 3,4-Pyrazino-3',4'-ethylenedithio-2,2',5,5'-tetrathiafulvalenium Tetraiodothallate(III) Solvate (3:1) with 1,1,2-Trichloroethane, (PEDT‒TTF)~3~TlI~4~.TCE
• Authors of publication: Geiser, U.; Schlueter, J. A.; Kini, A. M.; Achenbach, C. A.; Komosa, A. S.; Williams, J. M.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 1
• Pages of publication: 159 - 162
• a: 20.155 ± 0.006 Å
• b: 12.151 ± 0.002 Å
• c: 22.026 ± 0.004 Å
• α: 90°
• β: 99.81 ± 0.02°
• γ: 90°
• Cell volume: 5315 ± 2 ų
• Cell temperature: 298 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for significantly intense reflections: 0.07
• Weighted residual factors for significantly intense reflections: 0.051
• Goodness-of-fit parameter for significantly intense reflections: 1.77
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No