Information card for entry 1514853

Structure parameters

• Common name: TTFesterdimer
• Formula: C26 H16 O5 S8
• Calculated formula: C26 H16 O5 S8
• Title of publication: Intramolecular electron transfer in the photodimerisation product of a tetrathiafulvalene derivative in solution and on a surface
• Authors of publication: Simao, Claudia; Mas-Torrent, Marta; André, Vânia; Duarte, M. Teresa; Veciana, Jaume; Rovira, Concepció
• Journal of publication: Chemical Science
• Year of publication: 2013
• Journal volume: 4
• Journal issue: 1
• Pages of publication: 307
• a: 6.06 ± 0.0006 Å
• b: 12.255 ± 0.0007 Å
• c: 19.535 ± 0.0009 Å
• α: 79.509 ± 0.004°
• β: 81.926 ± 0.006°
• γ: 76.549 ± 0.005°
• Cell volume: 1380.07 ± 0.17 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.3373
• Residual factor for significantly intense reflections: 0.1673
• Weighted residual factors for significantly intense reflections: 0.4192
• Weighted residual factors for all reflections included in the refinement: 0.4702
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No