Information card for entry 4509683

Structure parameters

• Formula: C28 H20 Br4 Cu O2 S8
• Calculated formula: C28 H20 Br4 Cu O2 S8
• SMILES: [Br-][Cu](Br)(Br)[Br-].S1C(SC(=C1)c1ccc(cc1)C(=O)C)=C1SC=CS1.S1C(SC=C1)=C1SC(=CS1)c1ccc(C(=O)C)cc1
• Title of publication: Synthesis and Characterization of Monosubstituted TTF and Its Solvent Dependent Mono- and Dication Charge-Transfer Salts
• Authors of publication: Wang, Yu; Cui, Shuxin; Li, Bo; Zhang, Jingping; Zhang, Yan
• Journal of publication: Crystal Growth & Design
• Year of publication: 2009
• Journal volume: 9
• Journal issue: 9
• Pages of publication: 3855
• a: 8.292 ± 0.005 Å
• b: 10.176 ± 0.005 Å
• c: 20.99 ± 0.005 Å
• α: 82.76 ± 0.005°
• β: 79.828 ± 0.005°
• γ: 81.395 ± 0.005°
• Cell volume: 1714.6 ± 1.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.06
• Residual factor for significantly intense reflections: 0.0397
• Weighted residual factors for significantly intense reflections: 0.0869
• Weighted residual factors for all reflections included in the refinement: 0.0951
• Goodness-of-fit parameter for all reflections included in the refinement: 0.978
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No