Information card for entry 7050417

Structure parameters

• Formula: C30 H26 Cl2 N6 O9 Ru S2
• Calculated formula: C30 H24 Cl2 N6 O9 Ru S2
• SMILES: [Ru]123([n]4ccccc4c4cccc[n]14)([n]1ccccc1S[S]2c1ccccn1)[n]1ccccc1c1cccc[n]31.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].O
• Title of publication: Tuning of intramolecular electron transfer between Ru(ii) and the disulfide bond
• Authors of publication: Pal, Pankaj K.; Drew, Michael G. B.; Datta, Dipankar
• Journal of publication: New Journal of Chemistry
• Year of publication: 2003
• Journal volume: 27
• Journal issue: 2
• Pages of publication: 197
• a: 10.046 ± 0.014 Å
• b: 12.988 ± 0.017 Å
• c: 15.224 ± 0.017 Å
• α: 68.989 ± 0.01°
• β: 75.212 ± 0.01°
• γ: 68.217 ± 0.01°
• Cell volume: 1705 ± 4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1647
• Residual factor for significantly intense reflections: 0.0887
• Weighted residual factors for significantly intense reflections: 0.2518
• Weighted residual factors for all reflections included in the refinement: 0.2837
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No