Information card for entry 7204116

Structure parameters

• Chemical name: 4,4',5,5'-tetraiodotetrathiafulvalene
• Formula: C6 I4 S4
• Calculated formula: C6 I4 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: 4.19 ± 0.001 Å
• b: 11.746 ± 0.002 Å
• c: 14.294 ± 0.003 Å
• α: 95.18 ± 0.01°
• β: 91.92 ± 0.01°
• γ: 96.69 ± 0.01°
• Cell volume: 695.2 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0606
• Residual factor for significantly intense reflections: 0.054
• Weighted residual factors for all reflections: 0.1533
• Weighted residual factors for significantly intense reflections: 0.1409
• Goodness-of-fit parameter for all reflections: 1.14
• Goodness-of-fit parameter for significantly intense reflections: 1.165
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No