Information card for entry 4510212

Structure parameters

• Formula: C13 H15 N3 S
• Calculated formula: C13 H15 N3 S
• SMILES: S(/C(=C\c1nnn(c2ccccc2)c1)C)CC
• 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: 4.7643 ± 0.0015 Å
• b: 15.968 ± 0.006 Å
• c: 16.294 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1239.6 ± 0.8 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0371
• Residual factor for significantly intense reflections: 0.0287
• Weighted residual factors for significantly intense reflections: 0.0602
• Weighted residual factors for all reflections included in the refinement: 0.0622
• Goodness-of-fit parameter for significantly intense reflections: 1.63
• Goodness-of-fit parameter for all reflections included in the refinement: 1.57
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No