Information card for entry 7708392

Structure parameters

• Formula: C14 H12 N2 O2 S
• Calculated formula: C14 H12 N2 O2 S
• SMILES: c1(ccccc1)C(=O)NC(=S)Nc1ccccc1O
• Title of publication: Colorimetric detection of fluoride ion in aqueous medium by thiourea derivatives: a transition metal ion assisted approach
• Authors of publication: Mahanta, Sanjeev Pran; Choudhury, Diganta; Das, Rituraj; Talukdar, Dhrubajyoti; Sarma, Plaban Jyoti; Kuilya, Hemrupa; Thakuria, Ranjit
• Journal of publication: Dalton Transactions
• Year of publication: 2021
• a: 9.7375 ± 0.0017 Å
• b: 5.1423 ± 0.0009 Å
• c: 25.972 ± 0.005 Å
• α: 90°
• β: 95.23 ± 0.005°
• γ: 90°
• Cell volume: 1295.1 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0659
• Residual factor for significantly intense reflections: 0.0418
• Weighted residual factors for significantly intense reflections: 0.1036
• Weighted residual factors for all reflections included in the refinement: 0.1192
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No