Information card for entry 4343624

Structure parameters

• Formula: C28 H8 Cu N4 S16
• Calculated formula: C28 H8 Cu N4 S16
• SMILES: [Cu]12(SC(=C(S2)C#N)C#N)SC(=C(S1)C#N)C#N.S1c2c(SC1=C1Sc3c(S1)csc3)csc2.S1c2c(SC1=C1Sc3c(S1)csc3)csc2
• Title of publication: Dithiophene-TTF Salts; New Ladder Structures and Spin-Ladder Behavior.
• Authors of publication: Silva, Rafaela A. L.; Santos, Isabel C.; Wright, Jonathan; Coutinho, Joana T.; Pereira, Laura C. J.; Lopes, Elsa B.; Rabaça, Sandra; Vidal-Gancedo, José; Rovira, Concepció; Almeida, Manuel; Belo, Dulce
• Journal of publication: Inorganic chemistry
• Year of publication: 2015
• Journal volume: 54
• Journal issue: 14
• Pages of publication: 7000 - 7006
• a: 7.6977 ± 0.0006 Å
• b: 16.6382 ± 0.0012 Å
• c: 26.955 ± 0.002 Å
• α: 78.618 ± 0.003°
• β: 89.931 ± 0.002°
• γ: 76.638 ± 0.003°
• Cell volume: 3289.2 ± 0.4 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0513
• Residual factor for significantly intense reflections: 0.0469
• Weighted residual factors for significantly intense reflections: 0.1129
• Weighted residual factors for all reflections included in the refinement: 0.1143
• Goodness-of-fit parameter for all reflections included in the refinement: 1.3
• Diffraction radiation wavelength: 0.2952 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No