Information card for entry 4027763

Structure parameters

• Formula: C50 H24 Cl4 N8 S4
• Calculated formula: C50 H24 Cl4 N8 S4
• SMILES: C1=CSC(=C2c3c(C(=C4SC=CS4)c4c2ccc(c4)C(=C(C#N)C#N)C(=C(C#N)C#N)c2ccccc2)ccc(c3)C(=C(C#N)C#N)C(=C(C#N)C#N)c2ccccc2)S1.C(Cl)Cl.C(Cl)Cl
• Title of publication: Tuning the Electronic Properties of Nonplanar exTTF-Based Push-Pull Chromophores by Aryl Substitution
• Authors of publication: Raúl García; M Ángeles Herranz; M Rosario Torres; Pierre-Antoine Bouit; Juan Luis Delgado; Joaquín Calbo; Pedro M. Viruela; Enrique Ortí; Nazario Martín
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 10707 - 10717
• a: 33.413 ± 0.003 Å
• b: 9.4529 ± 0.0008 Å
• c: 15.755 ± 0.0013 Å
• α: 90°
• β: 104.835 ± 0.002°
• γ: 90°
• Cell volume: 4810.3 ± 0.7 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1995
• Residual factor for significantly intense reflections: 0.0844
• Weighted residual factors for significantly intense reflections: 0.2614
• Weighted residual factors for all reflections included in the refinement: 0.3264
• Goodness-of-fit parameter for all reflections included in the refinement: 0.993
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No