Information card for entry 4517847

Structure parameters

• Chemical name: (Z)-1-(1,5-dimethyl-1H-pyrazol-3-yl)-3-hydroxy-3-(thiophen-2-yl)prop-2-en-1-one
• Formula: C12 H12 N2 O2 S
• Calculated formula: C12 H13 N2 O2 S
• SMILES: s1c(C(=O)/C=C(O)/c2cc(C)n(C)n2)ccc1
• Title of publication: Efficient and Environmentally Friendly Adsorbent Based on β-Ketoenol-Pyrazole-Thiophene for Heavy-Metal Ion Removal from Aquatic Medium: A Combined Experimental and Theoretical Study.
• Authors of publication: Tighadouini, Said; Radi, Smaail; El Massaoudi, Mohamed; Lakbaibi, Zouhair; Ferbinteanu, Marilena; Garcia, Yann
• Journal of publication: ACS omega
• Year of publication: 2020
• Journal volume: 5
• Journal issue: 28
• Pages of publication: 17324 - 17336
• a: 4.163 ± 0.007 Å
• b: 14.96 ± 0.02 Å
• c: 19.62 ± 0.03 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1222 ± 3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293.15 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: 0.369
• Residual factor for significantly intense reflections: 0.1786
• Weighted residual factors for significantly intense reflections: 0.4108
• Weighted residual factors for all reflections included in the refinement: 0.5506
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0011
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No