Information card for entry 4517438

Structure parameters

• Formula: C36 H48 N2 S
• Calculated formula: C36 H48 N2 S
• SMILES: s1nc2c(c(c3ccc(cc3)CCCCCCCCC)ccc2c2ccc(cc2)CCCCCCCCC)n1
• Title of publication: Stimuli-Responsive Benzothiadiazole Derivative as a Dopant for Rewritable Polymer Blends.
• Authors of publication: Echeverri, Marcelo; Ruiz, Constanza; Gámez-Valenzuela, Sergio; Alonso-Navarro, Matias; Gutierrez-Puebla, Enrique; Serrano, José L; Ruiz Delgado, M. Carmen; Gómez-Lor, Berta
• Journal of publication: ACS applied materials & interfaces
• Year of publication: 2020
• a: 7.0246 ± 0.0004 Å
• b: 17.2258 ± 0.0011 Å
• c: 27.7 ± 0.002 Å
• α: 90°
• β: 95.667 ± 0.004°
• γ: 90°
• Cell volume: 3335.4 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1696
• Residual factor for significantly intense reflections: 0.1002
• Weighted residual factors for significantly intense reflections: 0.2558
• Weighted residual factors for all reflections included in the refinement: 0.3358
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No