Information card for entry 7153500

Structure parameters

• Formula: C17 H14 N2 O3 S2
• Calculated formula: C17 H14 N2 O3 S2
• 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: 10.9901 ± 0.0007 Å
• b: 20.0863 ± 0.0011 Å
• c: 14.5576 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3213.6 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.09
• Residual factor for significantly intense reflections: 0.0788
• Weighted residual factors for significantly intense reflections: 0.2279
• Weighted residual factors for all reflections included in the refinement: 0.2382
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No