Information card for entry 7234955

Structure parameters

• Formula: C34 H14 N6 Ni S16
• Calculated formula: C34 H14 N6 Ni S16
• 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: 7.1297 ± 0.0003 Å
• b: 11.6789 ± 0.0004 Å
• c: 12.491 ± 0.0004 Å
• α: 98.522 ± 0.001°
• β: 92.306 ± 0.001°
• γ: 100.265 ± 0.002°
• Cell volume: 1009.77 ± 0.06 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0383
• Residual factor for significantly intense reflections: 0.0298
• Weighted residual factors for significantly intense reflections: 0.0695
• Weighted residual factors for all reflections included in the refinement: 0.0725
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No