Information card for entry 7204120

Structure parameters

• Chemical name: 4,5-dibromo-4',5'-bis(2'-cyanoethylsulfanyl)- tetrathiafulvalene
• Formula: C12 H8 Br2 N2 S6
• Calculated formula: C12 H8 Br2 N2 S6
• SMILES: BrC1=C(Br)SC(S1)=C1SC(=C(S1)SCCC#N)SCCC#N
• 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: 14.609 ± 0.001 Å
• b: 11.607 ± 0.001 Å
• c: 21.02 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3564.3 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0411
• Residual factor for significantly intense reflections: 0.0291
• Weighted residual factors for all reflections: 0.0655
• Weighted residual factors for significantly intense reflections: 0.0571
• Goodness-of-fit parameter for all reflections: 1.209
• Goodness-of-fit parameter for significantly intense reflections: 1.185
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No