Information card for entry 7708393

Structure parameters

• Formula: C14 H12 N2 O2 S
• Calculated formula: C14 H12 N2 O2 S
• 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: 12.2027 ± 0.001 Å
• b: 7.3419 ± 0.0006 Å
• c: 15.7431 ± 0.0013 Å
• α: 90°
• β: 112.224 ± 0.002°
• γ: 90°
• Cell volume: 1305.66 ± 0.19 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0395
• Residual factor for significantly intense reflections: 0.0344
• Weighted residual factors for significantly intense reflections: 0.0939
• Weighted residual factors for all reflections included in the refinement: 0.0983
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No