Information card for entry 4115001

Structure parameters

• Common name: trans-[Ru(II)(NH3)4(H2O)(SO2)](C6H5SO3)2
• Chemical name: trans-Tetraammineaquo(sulfur dioxide)ruthenium(II) benzene sulfonate
• Formula: C12 H24 N4 O9 Ru S3
• Calculated formula: C12 H24 N4 O9 Ru S3
• SMILES: [Ru]([S](=O)=O)([OH2])([NH3])([NH3])([NH3])[NH3].S(=O)(=O)([O-])c1ccccc1.S(=O)(=O)([O-])c1ccccc1
• Title of publication: The First Photocrystallographic Evidence for Light-Induced Metastable Linkage Isomers of Ruthenium Sulfur Dioxide Complexes
• Authors of publication: Andrey Yu. Kovalevsky; Kimberly A. Bagley; Philip Coppens
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2002
• Journal volume: 124
• Pages of publication: 9241 - 9248
• a: 7.0137 ± 0.0002 Å
• b: 12.8351 ± 0.0004 Å
• c: 12.9606 ± 0.0004 Å
• α: 111.327 ± 0.001°
• β: 90.387 ± 0.001°
• γ: 101.198 ± 0.001°
• Cell volume: 1062.31 ± 0.06 ų
• Cell temperature: 90 ± 1 K
• Ambient diffraction temperature: 90 ± 1 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0432
• Residual factor for significantly intense reflections: 0.0351
• Weighted residual factors for significantly intense reflections: 0.0704
• Weighted residual factors for all reflections included in the refinement: 0.0746
• Goodness-of-fit parameter for all reflections included in the refinement: 1.149
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No