Information card for entry 7231925

Structure parameters

• Formula: C26 H14 N2 S12
• Calculated formula: C26 H14 N2 S12
• Title of publication: A 4-cyanobenzene-ethylenedithio-TTF electron donor and its (1 : 1) triiodide radical cation salt; isomer effects in C–N⋯H–C interactions
• Authors of publication: Lopes, Gonçalo; da Gama, Vasco; Belo, Dulce; Simão, Dulce; Santos, Isabel Cordeiro; Almeida, Manuel; Rabaça, Sandra
• Journal of publication: CrystEngComm
• Year of publication: 2019
• Journal volume: 21
• Journal issue: 4
• Pages of publication: 637
• a: 7.7442 ± 0.0005 Å
• b: 7.744 ± 0.0005 Å
• c: 26.3522 ± 0.0016 Å
• α: 81.877 ± 0.002°
• β: 83.912 ± 0.002°
• γ: 65.73 ± 0.002°
• Cell volume: 1424.22 ± 0.16 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0655
• Residual factor for significantly intense reflections: 0.0421
• Weighted residual factors for significantly intense reflections: 0.0937
• Weighted residual factors for all reflections included in the refinement: 0.1023
• Goodness-of-fit parameter for all reflections included in the refinement: 0.976
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No