Information card for entry 2016302

Structure parameters

• Chemical name: (4-methoxybenzenethiolato-κS)oxido[2,2'-(3- phenylpropylimino)bis(ethanethiolato)-κ^3^S,N,S']technetium(V)
• Formula: C21 H28 N O2 S3 Tc
• Calculated formula: C21 H28 N O2 S3 Tc
• SMILES: [Tc]12(SCC[N]2(CCS1)CCCCc1ccccc1)(Sc1ccc(OC)cc1)=O
• Title of publication: Two mononuclear Tc complexes: [2,2'-(3-phenylpropylimino)- and [2,2'-(propylimino)bis(ethanethiolato)](4-methoxybenzenethiolato)oxidotechnate(V)
• Authors of publication: Franziska Emmerling; Werner Kraus; Bernhard Noll; Steffi Noll; Hans-Jürgen Pietzsch
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 12
• Pages of publication: m579 - m582
• a: 10.885 ± 0.007 Å
• b: 7.247 ± 0.004 Å
• c: 14.885 ± 0.007 Å
• α: 90°
• β: 100.913 ± 0.008°
• γ: 90°
• Cell volume: 1152.9 ± 1.1 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.089
• Residual factor for significantly intense reflections: 0.0648
• Weighted residual factors for significantly intense reflections: 0.1343
• Weighted residual factors for all reflections included in the refinement: 0.1435
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes