Information card for entry 7204124

Structure parameters

• Chemical name: 4,5-dibromo-4',5'-bis(methylsulfanyl)tetrathiafulvalenium triiodide
• Formula: C8 H6 Br2 I3 S6
• Calculated formula: C8 H6 Br2 I3 S6
• SMILES: BrC1=C(Br)SC(=C2SC(=C(S2)SC)SC)S1.[I-](I)I
• 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: 7.098 ± 0.001 Å
• b: 16.255 ± 0.001 Å
• c: 16.541 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1908.5 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 63
• Hermann-Mauguin space group symbol: C m c m
• Hall space group symbol: -C 2c 2
• Residual factor for all reflections: 0.0305
• Residual factor for significantly intense reflections: 0.0245
• Weighted residual factors for all reflections: 0.0614
• Weighted residual factors for significantly intense reflections: 0.0561
• Goodness-of-fit parameter for all reflections: 1.188
• Goodness-of-fit parameter for significantly intense reflections: 1.178
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No