Information card for entry 7241257

Structure parameters

• Formula: C22 H12 I5 S12
• Calculated formula: C22 H12 I5 S12
• Title of publication: Synthesis and Structures of Polyiodide Radical Cation Salts of Donors Combining Tetrathiafulvalene with Multiple Thiophene or Oligo-thiophene Substituents.
• Authors of publication: Short, Jonni; Blundell, Toby J.; Yang, Songjie; Sahin, Onur; Shakespeare, Yiana; Smith, Emma Louise; Martin, Lee; Wallis, John D.
• Journal of publication: CrystEngComm
• Year of publication: 2020
• a: 13.6688 ± 0.0003 Å
• b: 16.1393 ± 0.0004 Å
• c: 17.049 ± 0.0004 Å
• α: 90°
• β: 105.18 ± 0.002°
• γ: 90°
• Cell volume: 3629.86 ± 0.15 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0641
• Residual factor for significantly intense reflections: 0.0492
• Weighted residual factors for significantly intense reflections: 0.111
• Weighted residual factors for all reflections included in the refinement: 0.1181
• Goodness-of-fit parameter for all reflections included in the refinement: 1.108
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No