Information card for entry 7044284

Structure parameters

• Formula: C13 H11 N3 O S
• Calculated formula: C13 H11 N3 O S
• SMILES: S=C(NC(=O)c1ccccc1)Nc1ncccc1
• Title of publication: Chemosensor for micro to nano-molar detection of Ag+ and Hg2+ ions in pure aqueous media and its applications in cell imaging
• Authors of publication: Nandre, Jitendra P.; Patil, Samadhan R.; Sahoo, Suban K.; Pradeep, Chullikkattil P.; Churakov, Andrei; Yu, Fabiao; Chen, Lingxin; Redshaw, Carl; Patil, Ashok Anandrao; Patil, Umesh Daga
• Journal of publication: Dalton Trans.
• Year of publication: 2017
• a: 5.2573 ± 0.0008 Å
• b: 20.338 ± 0.003 Å
• c: 11.7359 ± 0.0017 Å
• α: 90°
• β: 90.393 ± 0.002°
• γ: 90°
• Cell volume: 1254.8 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0628
• Residual factor for significantly intense reflections: 0.0373
• Weighted residual factors for significantly intense reflections: 0.0797
• Weighted residual factors for all reflections included in the refinement: 0.0886
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No