Information card for entry 1517518

Structure parameters

• Formula: C21 H49 Al Cl7 N7 O7 Tc
• Calculated formula: C21 H49 Al Cl7 N7 O7 Tc
• SMILES: [Tc](Cl)(Cl)(Cl)(Cl)([Cl-])[Cl-].[Al]([O]=CN(C)C)([O]=CN(C)C)([O]=CN(C)C)([O]=CN(C)C)([O]=CN(C)C)[O]=CN(C)C.N(C=O)(C)C.[Cl-]
• Title of publication: From TcVIIto TcI; facile syntheses of bis-arene complexes [99(m)Tc(arene)2]+from pertechnetate
• Authors of publication: Benz, Michael; Braband, Henrik; Schmutz, Paul; Halter, Jonathan; Alberto, Roger
• Journal of publication: Chem. Sci.
• Year of publication: 2015
• Journal volume: 6
• Journal issue: 1
• Pages of publication: 165
• a: 8.8724 ± 0.0003 Å
• b: 23.5963 ± 0.0007 Å
• c: 9.6318 ± 0.0003 Å
• α: 90°
• β: 96.888 ± 0.003°
• γ: 90°
• Cell volume: 2001.92 ± 0.11 ų
• Cell temperature: 183 ± 2 K
• Ambient diffraction temperature: 183 ± 2 K
• Number of distinct elements: 7
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0341
• Residual factor for significantly intense reflections: 0.0305
• Weighted residual factors for significantly intense reflections: 0.0651
• Weighted residual factors for all reflections included in the refinement: 0.0674
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No