Information card for entry 7220445

Structure parameters

• Formula: C20 H15 N3 O3 S2
• Calculated formula: C20 H15 N3 O3 S2
• SMILES: c1(nc2c(cccc2)s1)/N=C\1N(C(=O)/C(=C/C(=O)OCC)S1)c1ccccc1
• Title of publication: Highly selective fluorometric sensing of Cu2+ and Hg2+ by using a benzothiazole based receptor in semi-aqueous medium and molecular docking studies
• Authors of publication: Dalal, Dipak Sharadrao; Wagh, Yogesh Baburao; Kuwar, Anil; Sahoo, Suban K.; Gallucci, Judith C.
• Journal of publication: RSC Adv.
• Year of publication: 2015
• a: 10.2244 ± 0.0002 Å
• b: 10.645 ± 0.0002 Å
• c: 10.7022 ± 0.0002 Å
• α: 117.291 ± 0.001°
• β: 104.012 ± 0.001°
• γ: 102.864 ± 0.001°
• Cell volume: 926.11 ± 0.03 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0558
• Residual factor for significantly intense reflections: 0.0352
• Weighted residual factors for significantly intense reflections: 0.0801
• Weighted residual factors for all reflections included in the refinement: 0.0892
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No