Information card for entry 7013168

Structure parameters

• Common name: C6 H16 Na1 O6 Re1 S5
• Formula: C6 H16 Na O6 Re S5
• Calculated formula: C6 H12 Na O6 Re S5
• SMILES: [Re]12(SCC[S]1CCS2)(SCCS(=O)(=O)[O-])=O.[Na+].O.O
• Title of publication: Rhenium and technetium-99m complexes with coenzyme M (MESNA)
• Authors of publication: David Martín; Carlos Piera; Ulderico Mazzi; Raffaella Rossin; Xavier Solans; Mercè Font-Bardia; Joan Suades
• Journal of publication: Dalton Trans.
• Year of publication: 2003
• Journal issue: 15
• Pages of publication: 3041 - 3045
• a: 7.702 ± 0.001 Å
• b: 10.009 ± 0.001 Å
• c: 20.625 ± 0.001 Å
• α: 90°
• β: 93.124 ± 0.001°
• γ: 90°
• Cell volume: 1587.6 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.0452
• Residual factor for significantly intense reflections: 0.0354
• Weighted residual factors for significantly intense reflections: 0.1005
• Weighted residual factors for all reflections included in the refinement: 0.109
• Goodness-of-fit parameter for all reflections included in the refinement: 1.156
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No