Information card for entry 7204125

Structure parameters

• Chemical name: 4-iodotetrathiafulvalene 2,4,5,7-tetranitro-9- dicyanomethylenefluorene bis-dioxane
• Formula: C30 H23 I N6 O12 S4
• Calculated formula: C30 H23 I N6 O12 S4
• SMILES: IC1=CSC(S1)=C1SC=CS1.N(=O)(=O)c1cc2C(=C(C#N)C#N)c3cc(N(=O)=O)cc(N(=O)=O)c3c2c(N(=O)=O)c1.O1CCOCC1.O1CCOCC1
• 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: 10.178 ± 0.001 Å
• b: 24.49 ± 0.001 Å
• c: 14.101 ± 0.001 Å
• α: 90°
• β: 100.99 ± 0.01°
• γ: 90°
• Cell volume: 3450.3 ± 0.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0507
• Residual factor for significantly intense reflections: 0.0344
• Weighted residual factors for all reflections: 0.0764
• Weighted residual factors for significantly intense reflections: 0.063
• Goodness-of-fit parameter for all reflections: 1.19
• Goodness-of-fit parameter for significantly intense reflections: 1.159
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No