Information card for entry 4003206

Structure parameters

• Common name: NOz2T
• Chemical name: NOz2T
• Formula: C20 H12 N4 O2 S2
• Calculated formula: C20 H12 N4 O2 S2
• SMILES: c12c(non1)c(cc1c3c(non3)c(cc21)c1scc(C)c1)c1scc(C)c1
• 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: 4.7463 ± 0.0001 Å
• b: 10.0444 ± 0.0002 Å
• c: 17.8813 ± 0.0003 Å
• α: 90°
• β: 96.1637 ± 0.0013°
• γ: 90°
• Cell volume: 847.54 ± 0.03 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 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: 0.0543
• Residual factor for significantly intense reflections: 0.0451
• Weighted residual factors for significantly intense reflections: 0.1123
• Weighted residual factors for all reflections included in the refinement: 0.1195
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No