Information card for entry 7714390

Structure parameters

• Formula: C16 H24 Br6 N8 O5 Tc
• Calculated formula: C16 H24 Br6 N8 O5 Tc
• SMILES: [Tc](Br)(Br)(Br)(Br)([Br-])[Br-].O=C1N(C(=O)N(C)c2[nH+]cn(c12)C)C.O=C1N(C(=O)c2n(c[nH+]c2N1C)C)C.O
• Title of publication: Influence of organic cation on the formation of hexahalotechnetates: X-ray, thermal and comparative analysis of non-covalent interactions
• Authors of publication: Novikov, Anton P.; Zagidullin, Karim A.; Volkov, Mikhail A.; German, Konstantin E.; Nevolin, Iurii; Grigoriev , Mikhail
• Journal of publication: Dalton Transactions
• Year of publication: 2023
• a: 13.428 ± 0.002 Å
• b: 14.292 ± 0.003 Å
• c: 15.242 ± 0.003 Å
• α: 90°
• β: 106.823 ± 0.007°
• γ: 90°
• Cell volume: 2800 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.1664
• Residual factor for significantly intense reflections: 0.061
• Weighted residual factors for significantly intense reflections: 0.1058
• Weighted residual factors for all reflections included in the refinement: 0.138
• Goodness-of-fit parameter for all reflections included in the refinement: 0.986
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No