Information card for entry 7216985

Structure parameters

• Chemical name: 9-(5-nitrofuran-2-ylidene)-2,4,5,7-tetranitrofluorene : 3,4-dimethyltetrathiafulvalene : acetonitrile (2:2:1)
• Formula: C27 H16.5 N5.5 O11 S4
• Calculated formula: C27 H15 N5.5 O11 S4
• Title of publication: Electron acceptors of the fluorene series. Part 13. 9-(5-Nitrofuran-2-ylidene)- and 9-(5-nitro-2-thienylidene)-2,4,5,7-tetranitrofluorenes: novel π-extended electron acceptors. Synthesis, cyclic voltammetry and X-ray crystal structures for the acceptor and its 4,5-dimethyltetrathiafulvalene complex, and a theoretical study†
• Authors of publication: Perepichka, Igor F.; Perepichka, Dmitrii F.; Lyubchik, Svetlana B.; Bryce, Martin R.; Batsanov, Andrei S.; Howard, Judith A. K.
• Journal of publication: Journal of the Chemical Society, Perkin Transactions 2
• Year of publication: 2001
• Journal issue: 9
• Pages of publication: 1546
• a: 16.872 ± 0.003 Å
• b: 7.755 ± 0.001 Å
• c: 23.201 ± 0.006 Å
• α: 90°
• β: 103.99 ± 0.01°
• γ: 90°
• Cell volume: 2945.6 ± 1 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1504
• Residual factor for significantly intense reflections: 0.0816
• Weighted residual factors for significantly intense reflections: 0.1822
• Weighted residual factors for all reflections included in the refinement: 0.212
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No