Information card for entry 7216951

Structure parameters

• Formula: C19 H16 N2 O2 S
• Calculated formula: C19 H16 N2 O2 S
• SMILES: S=C(N(c1ccccc1)Cc1ccccc1)NC(=O)c1occc1
• Title of publication: Aroylthioureas: new organic ionophores for heavy-metal ion selective electrodes
• Authors of publication: Otazo-Sánchez, Elena; Pérez-Marín, Leonel; Estévez-Hernández, Osvaldo; Rojas-Lima, Susana; Alonso-Chamarro, Julián
• Journal of publication: Journal of the Chemical Society, Perkin Transactions 2
• Year of publication: 2001
• Journal issue: 11
• Pages of publication: 2211
• a: 12.792 ± 0.003 Å
• b: 8.8111 ± 0.0017 Å
• c: 31.303 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3528.2 ± 1.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.145
• Residual factor for significantly intense reflections: 0.0785
• Weighted residual factors for significantly intense reflections: 0.1802
• Weighted residual factors for all reflections included in the refinement: 0.2535
• Goodness-of-fit parameter for all reflections included in the refinement: 0.954
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No