Information card for entry 1540735

Structure parameters

• Formula: C14 H12 N2 O4
• Calculated formula: C14 H12 N2 O4
• SMILES: O(c1c(C(=[NH2+])NO)cccc1)c1ccccc1C(=O)[O-]
• Title of publication: Design, Synthesis, and Characterization of a Bifunctional Chelator with Ultrahigh Capacity for Uranium Uptake from Seawater Simulant
• Authors of publication: Piechowicz, Marek; Abney, Carter W.; Zhou, Xin; Thacker, Nathan C.; Li, Zhong; Lin, Wenbin
• Journal of publication: Industrial & Engineering Chemistry Research
• Year of publication: 2016
• Journal volume: 55
• Journal issue: 15
• Pages of publication: 4170
• a: 10.2721 ± 0.0015 Å
• b: 12.99 ± 0.0019 Å
• c: 9.383 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1252 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.1045
• Residual factor for significantly intense reflections: 0.0602
• Weighted residual factors for significantly intense reflections: 0.126
• Weighted residual factors for all reflections included in the refinement: 0.1437
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.41328 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No