Information card for entry 7237526

Structure parameters

• Formula: C83 H70 Cl6 S40
• Calculated formula: C80 H64 S40
• Title of publication: Tuning the electronic properties and the planarity degree in the π-extended TTF series: the prominent role of heteroatoms
• Authors of publication: Krykun, Serhii; Croué, Vincent; Allain, Magali; Voitenko, Zoia; Aragó, Juan; Ortí, Enrique; Goeb, Sébastien; Sallé, Marc
• Journal of publication: Journal of Materials Chemistry C
• Year of publication: 2018
• Journal volume: 6
• Journal issue: 48
• Pages of publication: 13190
• a: 15.782 ± 0.001 Å
• b: 7.658 ± 0.0005 Å
• c: 23.794 ± 0.002 Å
• α: 90°
• β: 103.09 ± 0.007°
• γ: 90°
• Cell volume: 2801 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1137
• Residual factor for significantly intense reflections: 0.0783
• Weighted residual factors for significantly intense reflections: 0.2317
• Weighted residual factors for all reflections included in the refinement: 0.2483
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No