Information card for entry 7063376

Structure parameters

• Formula: C80 H79.5 N18 O11.75 P U1.5
• Calculated formula: C80 H77 N18 O11.75 P U1.5
• Title of publication: Spectroscopically labelled hydroxylamino-triazine (BHT) siderophores toward the quantification of iron(iii), vanadium(v) and uranium(vi) hard metal ions
• Authors of publication: Amoiridis, Angelos; Papanikolaou, Michael; Drouza, Chryssoula; Kabanos, Themistoklis A.; Keramidas, Anastasios D.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2024
• Journal volume: 48
• Journal issue: 34
• Pages of publication: 14884 - 14895
• a: 24.7499 ± 0.0009 Å
• b: 34.5643 ± 0.0003 Å
• c: 13.4753 ± 0.0005 Å
• α: 90°
• β: 136.637 ± 0.007°
• γ: 90°
• Cell volume: 7915.1 ± 1.1 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150.15 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.036
• Residual factor for significantly intense reflections: 0.03
• Weighted residual factors for significantly intense reflections: 0.0751
• Weighted residual factors for all reflections included in the refinement: 0.0774
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No