Information card for entry 7204122

Structure parameters

• Chemical name: 4-iodo-4',5'-bis(methylsulfanyl)tetrathiafulvalene 7,7,8,8-tetracyanoquinodimethane
• Formula: C20 H11 I N4 S6
• Calculated formula: C20 H10.97 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: 7.969 ± 0.001 Å
• b: 9.066 ± 0.001 Å
• c: 17.482 ± 0.001 Å
• α: 81.02 ± 0.01°
• β: 83.25 ± 0.01°
• γ: 77.12 ± 0.01°
• Cell volume: 1211.7 ± 0.2 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.0777
• Residual factor for significantly intense reflections: 0.0412
• Weighted residual factors for all reflections: 0.0939
• Weighted residual factors for significantly intense reflections: 0.0761
• Goodness-of-fit parameter for all reflections: 1.077
• Goodness-of-fit parameter for significantly intense reflections: 1.093
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No