Information card for entry 7153498

Structure parameters

• Formula: C17 H14 N2 O3 S2
• Calculated formula: C17 H14 N2 O3 S2
• SMILES: c1(ccc(cc1)C1=C([S-])SC(c2ccc(cc2)OC)=[N+]1C)N(=O)=O
• 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: 10.5576 ± 0.0002 Å
• b: 14.9916 ± 0.0003 Å
• c: 20.3173 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3215.73 ± 0.1 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0633
• Residual factor for significantly intense reflections: 0.0493
• Weighted residual factors for significantly intense reflections: 0.0931
• Weighted residual factors for all reflections included in the refinement: 0.101
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No