Information card for entry 4509682

Structure parameters

• Formula: C15.5 H12.5 Br4 Cl Cu N0.5 O S4
• Calculated formula: C15.5 H12.5 Br4 Cl Cu N0.5 O S4
• SMILES: [Cu](Br)(Br)([Br-])[Br-].C1=CSC(=C2SC(=CS2)c2ccc(cc2)C(=O)C)S1.CC#N.C(Cl)Cl
• 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: 14.8704 ± 0.0009 Å
• b: 15.4414 ± 0.0009 Å
• c: 41.659 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 9565.7 ± 1.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 8
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1023
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for significantly intense reflections: 0.0932
• Weighted residual factors for all reflections included in the refinement: 0.1109
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No