Information card for entry 7234956

Structure parameters

• Formula: C13 H7 Cl N O4 S6
• Calculated formula: C13 H7 Cl N O4 S6
• Title of publication: Structural relations in (1:1) and (2:1) Cyanobenzene-Ethylenedithio-TTF radical salts; The role of C≡N…H interactions.
• Authors of publication: Lopes, Gonçalo; Gama, Vasco Pires Silva da; Simão, Dulce; Santos, Isabel Cordeiro; Branco Lopes, Elsa; Pereira, Laura C. J.; Almeida, Manuel; Rabaça, Sandra
• Journal of publication: CrystEngComm
• Year of publication: 2019
• a: 8.5243 ± 0.0004 Å
• b: 9.529 ± 0.0005 Å
• c: 10.5733 ± 0.0005 Å
• α: 84.939 ± 0.002°
• β: 82.003 ± 0.002°
• γ: 84.714 ± 0.002°
• Cell volume: 844.4 ± 0.07 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 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: 0.0472
• Residual factor for significantly intense reflections: 0.0354
• Weighted residual factors for significantly intense reflections: 0.0874
• Weighted residual factors for all reflections included in the refinement: 0.093
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No