Information card for entry 4325451

Structure parameters

• Common name: [(py)4TcO2][Cl].2H2O
• Formula: C20 H24 Cl O4 Tc n4
• Calculated formula: C20 H24 Cl N4 O4 Tc
• SMILES: [Tc](=O)(=O)([n]1ccccc1)([n]1ccccc1)([n]1ccccc1)[n]1ccccc1.[Cl-].O.O
• Title of publication: Electronic and Molecular Structures of trans-Dioxotechnetium(V) Polypyridyl Complexes in the Solid State
• Authors of publication: Sayandev Chatterjee; Andrew S. Del Negro; Zheming Wang; Matthew K. Edwards; Frances N. Skomurski; Sean E. Hightower; Jeanette A. Krause; Brendan Twamley; B. Patrick Sullivan; Christian Reber; William R. Heineman; Carl J. Seliskar; Samuel A. Bryan
• Journal of publication: Inorganic Chemistry
• Year of publication: 2011
• Journal volume: 50
• Pages of publication: 5815 - 5823
• a: 13.4168 ± 0.0004 Å
• b: 11.9421 ± 0.0004 Å
• c: 15.331 ± 0.0005 Å
• α: 90°
• β: 115.484 ± 0.001°
• γ: 90°
• Cell volume: 2217.41 ± 0.12 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 6
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0228
• Residual factor for significantly intense reflections: 0.0218
• Weighted residual factors for significantly intense reflections: 0.0543
• Weighted residual factors for all reflections included in the refinement: 0.055
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No