Information card for entry 7104170

Structure parameters

• Formula: C16 H12 N2 O2 S
• Calculated formula: C16 H12 N2 O2 S
• SMILES: s1c(c2ccccn2)c2OCCOc2c1c1ccccn1
• Title of publication: Novel chromophores from alternated pyridine-ethylenedioxythiophene unit oligomers: dramatic enhancement of photoluminescence properties in elongated derivatives.
• Authors of publication: Chevallier, Floris; Charlot, Marina; Katan, Claudine; Mongin, Florence; Blanchard-Desce, Mireille
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2009
• Journal volume: 34
• Journal issue: 6
• Pages of publication: 692 - 694
• a: 10.4925 ± 0.0003 Å
• b: 9.8365 ± 0.0003 Å
• c: 13.1153 ± 0.0004 Å
• α: 90°
• β: 97.739 ± 0.001°
• γ: 90°
• Cell volume: 1341.29 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0313
• Residual factor for significantly intense reflections: 0.0294
• Weighted residual factors for significantly intense reflections: 0.0745
• Weighted residual factors for all reflections included in the refinement: 0.076
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No