Information card for entry 4325450

Structure parameters

• Common name: [(4-picoline)4TcO2][BPh4]
• Formula: C48 H48 B O2 Tc n4
• Calculated formula: C48 H48 B N4 O2 Tc
• SMILES: [B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.c1cc(cc[n]1[Tc](=O)([n]1ccc(cc1)C)([n]1ccc(cc1)C)([n]1ccc(cc1)C)=O)C
• 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: 8.5028 ± 0.0006 Å
• b: 19.7612 ± 0.0015 Å
• c: 24.1525 ± 0.0018 Å
• α: 90°
• β: 90.584 ± 0.001°
• γ: 90°
• Cell volume: 4058 ± 0.5 ų
• Cell temperature: 89 ± 2 K
• Ambient diffraction temperature: 89 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0349
• Residual factor for significantly intense reflections: 0.0297
• Weighted residual factors for significantly intense reflections: 0.0687
• Weighted residual factors for all reflections included in the refinement: 0.0709
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No