Information card for entry 4510210

Structure parameters

• Formula: C12 H13 N3 S
• Calculated formula: C12 H13 N3 S
• SMILES: S(C(=C\c1cn(c2ccccc2)nn1)\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: 5.9338 ± 0.0002 Å
• b: 7.3798 ± 0.0002 Å
• c: 13.2891 ± 0.0004 Å
• α: 99.4247 ± 0.0011°
• β: 93.1907 ± 0.0012°
• γ: 92.2136 ± 0.0012°
• Cell volume: 572.51 ± 0.03 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0433
• Residual factor for significantly intense reflections: 0.0329
• Weighted residual factors for significantly intense reflections: 0.0424
• Weighted residual factors for all reflections included in the refinement: 0.0434
• Goodness-of-fit parameter for significantly intense reflections: 2.16
• Goodness-of-fit parameter for all reflections included in the refinement: 1.99
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No