Information card for entry 4515127

Structure parameters

• Formula: C13 H13 N3 O2
• Calculated formula: C13 H13 N3 O2
• SMILES: OC(=C\C(=O)c1nn(c(c1)C)C)/c1ncccc1
• Title of publication: Highly Selective Removal of Pb(II) by a Pyridylpyrazole-β-ketoenol Receptor Covalently Bonded onto the Silica Surface.
• Authors of publication: Tighadouini, Said; Radi, Smaail; Ferbinteanu, Marilena; Garcia, Yann
• Journal of publication: ACS omega
• Year of publication: 2019
• Journal volume: 4
• Journal issue: 2
• Pages of publication: 3954 - 3964
• a: 7.488 ± 0.004 Å
• b: 8.724 ± 0.004 Å
• c: 9.661 ± 0.004 Å
• α: 93.316 ± 0.019°
• β: 100.23 ± 0.02°
• γ: 91.98 ± 0.02°
• Cell volume: 619.4 ± 0.5 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1045
• Residual factor for significantly intense reflections: 0.0758
• Weighted residual factors for significantly intense reflections: 0.2164
• Weighted residual factors for all reflections included in the refinement: 0.2442
• Goodness-of-fit parameter for all reflections included in the refinement: 1.114
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No