Information card for entry 7204121

Structure parameters

• Chemical name: 4-iodo-5-methyl-4',5'-bis(methylsulfanyl)tetrathiafulvalene 7,7,8,8-tetracyanoquinodimethane
• Formula: C21 H13 I N4 S6
• Calculated formula: C21 H13 I N4 S6
• 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: 7.635 ± 0.001 Å
• b: 7.959 ± 0.002 Å
• c: 20.021 ± 0.003 Å
• α: 81.2 ± 0.01°
• β: 88.64 ± 0.01°
• γ: 87.21 ± 0.01°
• Cell volume: 1200.7 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0528
• Residual factor for significantly intense reflections: 0.0407
• Weighted residual factors for all reflections: 0.0923
• Weighted residual factors for significantly intense reflections: 0.0801
• Goodness-of-fit parameter for all reflections: 1.242
• Goodness-of-fit parameter for significantly intense reflections: 1.228
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No