Information card for entry 7153499

Structure parameters

• Formula: C17 H14 N2 O3 S2
• Calculated formula: C17 H14 N2 O3 S2
• SMILES: S1C(=[N+](C(=C1[S-])c1ccc(OC)cc1)C)c1ccc(N(=O)=O)cc1
• Title of publication: Push-pull 1,3-thiazolium-5-thiolates. Formation via concerted and stepwise pathways, and theoretical evaluation of NLO properties.
• Authors of publication: Cantillo, David; Avalos, Martín; Babiano, Reyes; Cintas, Pedro; Jiménez, José L; Light, Mark E.; Palacios, Juan C.; Rodríguez, Valentín
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2010
• Journal volume: 8
• Journal issue: 23
• Pages of publication: 5367 - 5374
• a: 11.138 ± 0.0003 Å
• b: 13.836 ± 0.0002 Å
• c: 11.563 ± 0.0003 Å
• α: 90°
• β: 118.642 ± 0.0011°
• γ: 90°
• Cell volume: 1563.87 ± 0.06 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 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: 0.0385
• Weighted residual factors for significantly intense reflections: 0.0907
• Weighted residual factors for all reflections included in the refinement: 0.096
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No