Information card for entry 7050416

Structure parameters

• Formula: C25 H36 Cl N5 O8 Ru S
• Calculated formula: C25 H36 Cl N5 O8 Ru S
• SMILES: [Ru]123(Sc4[n]1cccc4)([N]1=C(C4=[N]2C(C)(C)CO4)OCC1(C)C)[N]1C(C)(C)COC=1C1OCC([N]3=1)(C)C.Cl(=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: 9.983 ± 0.014 Å
• b: 11.145 ± 0.014 Å
• c: 27.83 ± 0.04 Å
• α: 90°
• β: 94.836 ± 0.01°
• γ: 90°
• Cell volume: 3085 ± 7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1115
• Residual factor for significantly intense reflections: 0.0769
• Weighted residual factors for significantly intense reflections: 0.2148
• Weighted residual factors for all reflections included in the refinement: 0.2379
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No