Information card for entry 4033460

Structure parameters

• Formula: C17 H15 N3 O3 S2
• Calculated formula: C17 H15 N3 O3 S2
• SMILES: c1(ccc(c2c(c3ccccc3)nc(N3CCOCC3)s2)s1)N(=O)=O
• Title of publication: Computational Design, Synthesis, and Structure Property Evaluation of 1,3-Thiazole-Based Color-Tunable Multi-heterocyclic Small Organic Fluorophores as Multifunctional Molecular Materials.
• Authors of publication: Radhakrishnan, Rakesh; Sreejalekshmi, K. G.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 7
• Pages of publication: 3453 - 3466
• a: 6.97 ± 0.0003 Å
• b: 10.2932 ± 0.0005 Å
• c: 23.6169 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1694.36 ± 0.14 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0334
• Residual factor for significantly intense reflections: 0.0292
• Weighted residual factors for significantly intense reflections: 0.0741
• Weighted residual factors for all reflections included in the refinement: 0.079
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No