Information card for entry 7060474

Structure parameters

• Formula: C13 H11 N O2 S2
• Calculated formula: C13 H11 N O2 S2
• SMILES: s1c(/C=C/c2ccc(N(=O)=O)cc2)ccc1SC
• Title of publication: Nonlinear optical properties of diaromatic stilbene, butadiene and thiophene derivatives
• Authors of publication: Kukkonen, Esa; Lahtinen, Elmeri; Myllyperkiö, Pasi; Haukka, Matti; Konu, Jari
• Journal of publication: New Journal of Chemistry
• Year of publication: 2021
• Journal volume: 45
• Journal issue: 15
• Pages of publication: 6640 - 6650
• a: 7.9031 ± 0.0016 Å
• b: 7.321 ± 0.0015 Å
• c: 22.042 ± 0.004 Å
• α: 90°
• β: 90.25 ± 0.03°
• γ: 90°
• Cell volume: 1275.3 ± 0.4 ų
• Cell temperature: 170 K
• Ambient diffraction temperature: 170 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: 0.0723
• Residual factor for significantly intense reflections: 0.0497
• Weighted residual factors for significantly intense reflections: 0.1003
• Weighted residual factors for all reflections included in the refinement: 0.1117
• Goodness-of-fit parameter for all reflections included in the refinement: 1.126
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No