Information card for entry 7204117

Structure parameters

• Chemical name: 4-iodo-4',5,5'-trimethyltetrathiafulvalene
• Formula: C9 H9 I S4
• Calculated formula: C8.742 H8.325 I0.999 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: 6.225 ± 0.001 Å
• b: 15.209 ± 0.002 Å
• c: 6.766 ± 0.001 Å
• α: 90°
• β: 96.65 ± 0.01°
• γ: 90°
• Cell volume: 636.27 ± 0.16 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1238
• Residual factor for significantly intense reflections: 0.0782
• Weighted residual factors for all reflections: 0.2208
• Weighted residual factors for significantly intense reflections: 0.1643
• Goodness-of-fit parameter for all reflections: 1.272
• Goodness-of-fit parameter for significantly intense reflections: 1.243
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No