Information card for entry 7719897

Structure parameters

• Formula: C8.5 H12 N O4 Re
• Calculated formula: C8.5 H12 N O4 Re
• Title of publication: Novel hydrophilic cationic receptors for binding pertechnetate anion in aqueous solutions. Quantum-chemical modeling, synthesis, structure and properties
• Authors of publication: Ustynyuk, Yuri; Gloriozov, Igor P.; Sizova, Zoia; Zhokhova, Nelly; Leksina, Uliana; Fominykh, Anna; Matveev, Petr I.; Petrov, Vladimir G.; Tafeenko, Viktor; Gopin, Alexander; Nenajdenko, Valentine
• Journal of publication: Dalton Transactions
• Year of publication: 2025
• a: 20.9788 ± 0.0017 Å
• b: 4.9855 ± 0.0003 Å
• c: 20.724 ± 0.0019 Å
• α: 90°
• β: 98.868 ± 0.007°
• γ: 90°
• Cell volume: 2141.6 ± 0.3 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0974
• Residual factor for significantly intense reflections: 0.0337
• Weighted residual factors for significantly intense reflections: 0.0468
• Weighted residual factors for all reflections included in the refinement: 0.0549
• Goodness-of-fit parameter for all reflections included in the refinement: 0.654
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No