Information card for entry 7237525

Structure parameters

• Formula: C48 H48 F12 O2 P2 S20
• Calculated formula: C48 H48 F12 O2 P2 S20
• 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: 10.185 ± 0.0006 Å
• b: 13.7241 ± 0.0006 Å
• c: 24.2742 ± 0.0011 Å
• α: 104.2 ± 0.004°
• β: 90.154 ± 0.004°
• γ: 111.727 ± 0.005°
• Cell volume: 3039.2 ± 0.3 ų
• Cell temperature: 200 ± 0.1 K
• Ambient diffraction temperature: 200 ± 0.1 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: 0.0802
• Residual factor for significantly intense reflections: 0.0554
• Weighted residual factors for significantly intense reflections: 0.1207
• Weighted residual factors for all reflections included in the refinement: 0.1383
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No