Information card for entry 7714391

Structure parameters

• Formula: C24 H33 Cl10 N12 O1.5 Tc
• Calculated formula: C24 H33 Cl10 N12 O1.5 Tc
• SMILES: [Tc](Cl)(Cl)(Cl)(Cl)([Cl-])[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].O.O.[nH+]1ccncc1.[nH+]1ccncc1.[nH+]1ccncc1.[nH+]1ccncc1.[nH+]1ccncc1.[nH+]1ccncc1
• 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: 28.5623 ± 0.0009 Å
• b: 12.8616 ± 0.0004 Å
• c: 22.0923 ± 0.0007 Å
• α: 90°
• β: 108.191 ± 0.001°
• γ: 90°
• Cell volume: 7710.1 ± 0.4 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0643
• Residual factor for significantly intense reflections: 0.0358
• Weighted residual factors for significantly intense reflections: 0.064
• Weighted residual factors for all reflections included in the refinement: 0.0735
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No