Information card for entry 4308258

Structure parameters

• Common name: TcOCl(PhCONCSPh2)2
• Chemical name: chlorooxobis(N-benzoyl-N',N'-diphenylthioureato-O,S)technetium(V)
• Formula: C40 H30 Cl N4 O3 S2 Tc
• Calculated formula: C40 H30 Cl N4 O3 S2 Tc
• SMILES: [Tc]12(=O)(Cl)(SC(=NC(=[O]1)c1ccccc1)N(c1ccccc1)c1ccccc1)SC(=NC(=[O]2)c1ccccc1)N(c1ccccc1)c1ccccc1
• Title of publication: Rhenium and Technetium Complexes with N,N-Dialkyl-N'-benzoylthioureas
• Authors of publication: Nguyen Hung Huy; Ulrich Abram
• Journal of publication: Inorganic Chemistry
• Year of publication: 2007
• Journal volume: 46
• Pages of publication: 5310 - 5319
• a: 10.763 ± 0.001 Å
• b: 11.207 ± 0.001 Å
• c: 16.926 ± 0.001 Å
• α: 92.48 ± 0.01°
• β: 99.99 ± 0.01°
• γ: 114.8 ± 0.01°
• Cell volume: 1809.8 ± 0.3 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1387
• Residual factor for significantly intense reflections: 0.0639
• Weighted residual factors for significantly intense reflections: 0.1104
• Weighted residual factors for all reflections included in the refinement: 0.1474
• Goodness-of-fit parameter for all reflections included in the refinement: 0.929
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No