Information card for entry 4338474

Structure parameters

• Formula: C33 H26 Cl2 N8 O8 Ru S
• Calculated formula: C33 H26 Cl2 N8 O8 Ru S
• SMILES: [Ru]123([n]4ccsc4c4ccc5cccnc5[n]14)([n]1ccccc1c1cccc[n]21)[n]1ccccc1c1cccc[n]31.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].N#CC
• Title of publication: Controlling Ground and Excited State Properties through Ligand Changes in Ruthenium Polypyridyl Complexes.
• Authors of publication: Ashford, Dennis L.; Glasson, Christopher R. K.; Norris, Michael R.; Concepcion, Javier J.; Keinan, Shahar; Brennaman, M. Kyle; Templeton, Joseph L.; Meyer, Thomas J.
• Journal of publication: Inorganic chemistry
• Year of publication: 2014
• Journal volume: 53
• Journal issue: 11
• Pages of publication: 5637 - 5646
• a: 9.1095 ± 0.0002 Å
• b: 12.6614 ± 0.0003 Å
• c: 17.4806 ± 0.0004 Å
• α: 70.21 ± 0.002°
• β: 79.219 ± 0.002°
• γ: 76.201 ± 0.002°
• Cell volume: 1829.86 ± 0.08 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0541
• Residual factor for significantly intense reflections: 0.0456
• Weighted residual factors for significantly intense reflections: 0.1089
• Weighted residual factors for all reflections included in the refinement: 0.1122
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No