Information card for entry 7204123

Structure parameters

• Chemical name: 4-iodo-4',5,5'-trimethyltetrathiafulvalenium triiodide hemi(diiodine)
• Formula: C9 H9 I5 S4
• Calculated formula: C9 H9 I5 S4
• Title of publication: Synthesis and crystal engineering of new halogenated tetrathiafulvalene (TTF) derivatives and their charge transfer complexes and radical ion salts
• Authors of publication: Batsanov, Andrei S.; Bryce, Martin R.; Chesney, Antony; Howard, Judith A. K.; John, Derek E.; Moore, Adrian J.; Wood, Clare L.; Gershtenman, Hagit; Becker, James Y.; Khodorkovsky, Vladimir Y.; Ellern, Arkady; Bernstein, Joel; Perepichka, Igor F.; Rotello, Vincent; Gray, Mark; Cuello, Alejandro O.
• Journal of publication: Journal of Materials Chemistry
• Year of publication: 2001
• Journal volume: 11
• Journal issue: 9
• Pages of publication: 2181
• a: 14.034 ± 0.001 Å
• b: 8.077 ± 0.001 Å
• c: 17.96 ± 0.001 Å
• α: 90°
• β: 107.2 ± 0.01°
• γ: 90°
• Cell volume: 1944.8 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1174
• Residual factor for significantly intense reflections: 0.0766
• Weighted residual factors for all reflections: 0.2244
• Weighted residual factors for significantly intense reflections: 0.1772
• Goodness-of-fit parameter for all reflections: 1.177
• Goodness-of-fit parameter for significantly intense reflections: 1.248
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No