Information card for entry 4518137

Structure parameters

• Formula: C16 H13 N5 O2 S
• Calculated formula: C16 H13 N5 O2 S
• SMILES: s1c2ccccc2nc1N/N=C1\CCNc2c1cccc2N(=O)=O
• Title of publication: Novel Quinoline-Based Thiazole Derivatives for Selective Detection of Fe³⁺, Fe²⁺, and Cu²⁺ Ions.
• Authors of publication: Shyamsivappan, Selvaraj; Saravanan, Arjunan; Vandana, Nandakumar; Suresh, Thangaraj; Suresh, Shanmugam; Nandhakumar, Raju; Mohan, Palathurai Subramaniam
• Journal of publication: ACS omega
• Year of publication: 2020
• Journal volume: 5
• Journal issue: 42
• Pages of publication: 27245 - 27253
• a: 13.888 ± 0.002 Å
• b: 4.7349 ± 0.0008 Å
• c: 23.274 ± 0.004 Å
• α: 90°
• β: 91.509 ± 0.006°
• γ: 90°
• Cell volume: 1529.9 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0754
• Residual factor for significantly intense reflections: 0.0578
• Weighted residual factors for significantly intense reflections: 0.1422
• Weighted residual factors for all reflections included in the refinement: 0.1604
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No