Information card for entry 4113538

Structure parameters

• Common name: (C28 H28 O2 S6) (I3)2
• Formula: C28 H28 I6 O2 S6
• Calculated formula: C28 H28 I6 O2 S6
• Title of publication: Cyclic Vinylogous TTF: a Potential Molecular Clip Triggered by Electron Transfer
• Authors of publication: Michel Guerro; Roger Carlier; Kamal Boubekeur; Dominique Lorcy; Philippe Hapiot
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2003
• Journal volume: 125
• Pages of publication: 3159 - 3167
• a: 7.9934 ± 0.0016 Å
• b: 13.652 ± 0.003 Å
• c: 18.487 ± 0.004 Å
• α: 90°
• β: 94.27 ± 0.03°
• γ: 90°
• Cell volume: 2011.8 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/n 1
• Hall space group symbol: -P 2yac
• Residual factor for all reflections: 0.0971
• Residual factor for significantly intense reflections: 0.0366
• Weighted residual factors for significantly intense reflections: 0.0803
• Weighted residual factors for all reflections included in the refinement: 0.0969
• Goodness-of-fit parameter for all reflections included in the refinement: 0.889
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No