Information card for entry 4113536

Structure parameters

• Common name: (C28H22N2S6).(MeCN)
• Formula: C30 H25 N3 S6
• Calculated formula: C30 H25 N3 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: 12.8332 ± 0.001 Å
• b: 10.1122 ± 0.0011 Å
• c: 24.0994 ± 0.0018 Å
• α: 90°
• β: 100.699 ± 0.009°
• γ: 90°
• Cell volume: 3073.1 ± 0.5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• 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: 0.046
• Residual factor for significantly intense reflections: 0.0379
• Weighted residual factors for significantly intense reflections: 0.1065
• Weighted residual factors for all reflections included in the refinement: 0.1108
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No