Information card for entry 7206877

Structure parameters

• Formula: C12 H13 N3 S
• Calculated formula: C12 H13 N3 S
• SMILES: S(/C(=C\c1nnn(c2ccccc2)c1)C)C
• Title of publication: Modified ene‒yne compounds: a novel functional material with nonlinear optical properties
• Authors of publication: Lumpi, Daniel; Stöger, Berthold; Hametner, Christian; Kubel, Frank; Reider, Georg; Hagemann, Hans; Karpfen, Alfred; Fröhlich, Johannes
• Journal of publication: CrystEngComm
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 24
• Pages of publication: 7194
• a: 4.8314 ± 0.0002 Å
• b: 15.4009 ± 0.0006 Å
• c: 15.6421 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1163.9 ± 0.08 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: 0.0429
• Residual factor for significantly intense reflections: 0.0295
• Weighted residual factors for significantly intense reflections: 0.0293
• Weighted residual factors for all reflections included in the refinement: 0.0301
• Goodness-of-fit parameter for significantly intense reflections: 1.43
• Goodness-of-fit parameter for all reflections included in the refinement: 1.25
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No