Information card for entry 4510208

Structure parameters

• Formula: C12 H13 N3 S
• Calculated formula: C12 H13 N3 S
• SMILES: S(/C(=C\c1n(nnc1)c1ccccc1)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: 7.1809 ± 0.0003 Å
• b: 10.2986 ± 0.0005 Å
• c: 15.768 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1166.09 ± 0.1 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: 0.0348
• Residual factor for significantly intense reflections: 0.0268
• Weighted residual factors for significantly intense reflections: 0.0285
• Weighted residual factors for all reflections included in the refinement: 0.029
• Goodness-of-fit parameter for significantly intense reflections: 1.62
• Goodness-of-fit parameter for all reflections included in the refinement: 1.53
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No