Information card for entry 4121178

Structure parameters

• Common name: [TcO2(L2)2](PF6)xH2O
• Formula: C18 H26 F6 N8 O3 P Tc
• Calculated formula: C18 H26 F6 N8 O3 P Tc
• SMILES: [P](F)(F)(F)(F)(F)[F-].O=[Tc]12(=C3N(C)C=CN3CN3C=1N(C=C3)C)(=C1N(C)C=CN1CN1C=2N(C=C1)C)=O.O
• Title of publication: Toward Organometallic 99mTc Imaging Agents: Synthesis of Water-Stable 99Tc-NHC Complexes
• Authors of publication: Michael Benz; Bernhard Spingler; Roger Alberto; Henrik Braband
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 17566 - 17572
• a: 9.764 ± 0.001 Å
• b: 8.2135 ± 0.0006 Å
• c: 15.6688 ± 0.0015 Å
• α: 90°
• β: 90.694 ± 0.008°
• γ: 90°
• Cell volume: 1256.5 ± 0.2 ų
• Cell temperature: 183 ± 2 K
• Ambient diffraction temperature: 183 ± 2 K
• Number of distinct elements: 7
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/c 1
• Hall space group symbol: -P 2yc
• Residual factor for all reflections: 0.0657
• Residual factor for significantly intense reflections: 0.0496
• Weighted residual factors for significantly intense reflections: 0.1202
• Weighted residual factors for all reflections included in the refinement: 0.1278
• Goodness-of-fit parameter for all reflections included in the refinement: 1.118
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No