Information card for entry 7204126

Structure parameters

• Chemical name: 2,4,7-trinitro-9-dicyanomethylenefluorene 4-iodotetrathiafulvalene
• Formula: C22 H8 I N5 O6 S4
• Calculated formula: C22 H7 I N5 O6 S4
• 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: 11.209 ± 0.004 Å
• b: 7.16 ± 0.003 Å
• c: 29.917 ± 0.003 Å
• α: 90°
• β: 94.03 ± 0.02°
• γ: 90°
• Cell volume: 2395.1 ± 1.3 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: 0.1581
• Residual factor for significantly intense reflections: 0.1299
• Weighted residual factors for significantly intense reflections: 0.3127
• Weighted residual factors for all reflections included in the refinement: 0.3381
• Goodness-of-fit parameter for all reflections included in the refinement: 1.285
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No