Information card for entry 7231926

Structure parameters

• Formula: C8 H3 N O S2
• Calculated formula: C8 H3 N O S2
• 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: 3.8349 ± 0.0002 Å
• b: 14.8206 ± 0.0006 Å
• c: 13.7718 ± 0.0005 Å
• α: 90°
• β: 92.231 ± 0.002°
• γ: 90°
• Cell volume: 782.13 ± 0.06 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0621
• Residual factor for significantly intense reflections: 0.0469
• Weighted residual factors for significantly intense reflections: 0.1152
• Weighted residual factors for all reflections included in the refinement: 0.1222
• Goodness-of-fit parameter for all reflections included in the refinement: 1.098
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No