Information card for entry 4301172

Structure parameters

• Common name: [TcOCl(Et2NC(S)NC(Ph)NNC(S)NMe2)]
• Formula: C15 H21 Cl N5 O S2 Tc
• Calculated formula: C15 H21 Cl N5 O S2 Tc
• SMILES: [Tc]12(Cl)(SC(=NC(=[N]2N=C(S1)N(C)C)c1ccccc1)N(CC)CC)=O
• Title of publication: Oxotechnetium(V) Complexes with a Novel Class of Tridentate Thiosemicarbazide Ligands
• Authors of publication: Hung Huy Nguyen; Pedro I. da S. Maia; Victor M. Deflon; Ulrich Abram
• Journal of publication: Inorganic Chemistry
• Year of publication: 2009
• Journal volume: 48
• Pages of publication: 25 - 27
• a: 10.012 ± 0.001 Å
• b: 21.742 ± 0.002 Å
• c: 9.601 ± 0.001 Å
• α: 90°
• β: 109.41 ± 0.01°
• γ: 90°
• Cell volume: 1971.2 ± 0.4 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0857
• Residual factor for significantly intense reflections: 0.052
• Weighted residual factors for significantly intense reflections: 0.1213
• Weighted residual factors for all reflections included in the refinement: 0.1343
• Goodness-of-fit parameter for all reflections included in the refinement: 0.905
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No