Information card for entry 4114549

Structure parameters

• Formula: C14 H7 Cl4 N O2 S4
• Calculated formula: C14 H7 Cl4 N O2 S4
• SMILES: Clc1c(Cl)c(Cl)c(Cl)c2OC3(SC=CS3)C3(SC=CS3)Oc12.N#CC
• Title of publication: Novel Reversible Ionic-to-Covalent Transition in a Highly Conducting TTF Derivative
• Authors of publication: Clifton Kwang-Fu Shen; Hieu M. Duong; Gursel Sonmez; Fred Wudl
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2003
• Journal volume: 125
• Pages of publication: 16206 - 16207
• a: 11.515 ± 0.001 Å
• b: 12.746 ± 0.001 Å
• c: 13.022 ± 0.001 Å
• α: 79.635 ± 0.001°
• β: 76.811 ± 0.001°
• γ: 89.147 ± 0.001°
• Cell volume: 1829.8 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0268
• Residual factor for significantly intense reflections: 0.0225
• Weighted residual factors for significantly intense reflections: 0.0567
• Weighted residual factors for all reflections included in the refinement: 0.0586
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No