Information card for entry 4510214

Structure parameters

• Formula: C12 H13 N3 O2 S
• Calculated formula: C12 H13 N3 O2 S
• SMILES: S(=O)(=O)(/C(=C\c1nnn(c2ccccc2)c1)C)C
• Title of publication: Systematic Investigations on 1,2,3-Triazole-Based Compounds Capable of Second Harmonic Generation
• Authors of publication: Lumpi, Daniel; Glöcklhofer, Florian; Holzer, Brigitte; Stöger, Berthold; Hametner, Christian; Reider, Georg A.; Fröhlich, Johannes
• Journal of publication: Crystal Growth & Design
• Year of publication: 2014
• Journal volume: 14
• Journal issue: 3
• Pages of publication: 1018
• a: 5.7944 ± 0.0006 Å
• b: 23.318 ± 0.002 Å
• c: 9.1374 ± 0.0009 Å
• α: 90°
• β: 97.601 ± 0.004°
• γ: 90°
• Cell volume: 1223.7 ± 0.2 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0484
• Residual factor for significantly intense reflections: 0.0409
• Weighted residual factors for significantly intense reflections: 0.055
• Weighted residual factors for all reflections included in the refinement: 0.0559
• Goodness-of-fit parameter for significantly intense reflections: 3.03
• Goodness-of-fit parameter for all reflections included in the refinement: 2.87
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No