Information card for entry 4003204

Structure parameters

• Common name: NSz2T
• Chemical name: NSz2T
• Formula: C20 H12 N4 S2 Se2
• Calculated formula: C20 H12 N4 S2 Se2
• SMILES: c12c(c3c(c(c2)c2cc(cs2)C)n[se]n3)cc(c2c1n[se]n2)c1cc(cs1)C
• Title of publication: Effect of Chalcogen Atom on the Properties of Naphthobischalcogenadiazole-Based π-Conjugated Polymers
• Authors of publication: Kawashima, Kazuaki; Osaka, Itaru; Takimiya, Kazuo
• Journal of publication: Chemistry of Materials
• Year of publication: 2015
• Journal volume: 27
• Journal issue: 19
• Pages of publication: 6558
• a: 8.8022 ± 0.0002 Å
• b: 4.603 ± 0.0001 Å
• c: 22.6036 ± 0.0004 Å
• α: 90°
• β: 90.6026 ± 0.0008°
• γ: 90°
• Cell volume: 915.77 ± 0.03 ų
• Cell temperature: 101 ± 2 K
• Ambient diffraction temperature: 101 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0386
• Residual factor for significantly intense reflections: 0.0364
• Weighted residual factors for significantly intense reflections: 0.094
• Weighted residual factors for all reflections included in the refinement: 0.1057
• Goodness-of-fit parameter for all reflections included in the refinement: 0.896
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No