Information card for entry 4518136

Structure parameters

• Formula: C18 H15 N5 O2 S
• Calculated formula: C18 H15 N5 O2 S
• SMILES: s1c(nc(c2ccccc2)c1)N/N=C1/c2c(NCC1)c(N(=O)=O)ccc2
• 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: 12.8882 ± 0.0012 Å
• b: 16.8832 ± 0.0015 Å
• c: 7.8668 ± 0.0007 Å
• α: 90°
• β: 106.261 ± 0.003°
• γ: 90°
• Cell volume: 1643.3 ± 0.3 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: 0.0579
• Residual factor for significantly intense reflections: 0.0425
• Weighted residual factors for significantly intense reflections: 0.1032
• Weighted residual factors for all reflections included in the refinement: 0.112
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No