Information card for entry 4305515

Structure parameters

• Common name: 2
• Chemical name: [(NH~3~)~5~Ru(III)(2,4-dihydroxybenzoate)]^.^SO~4~^.^0.5(CH~3~)~2~NCHO
• Formula: C17 H47 N11 O17 Ru2 S2
• Calculated formula: C17 H47 N11 O17 Ru2 S2
• SMILES: [Ru]([NH3])([NH3])([NH3])([NH3])([NH3])OC(=O)c1c(O)cc(O)cc1.S(=O)(=O)([O-])[O-].O=CN(C)C
• Title of publication: Solid-State Changes in Ligand-to-Metal Charge-Transfer Spectra of (NH3)5RuIII(2,4-dihydroxybenzoate) and (NH3)5RuIII(xanthine) Chromophores
• Authors of publication: Karsten Krogh-Jespersen; Robert T. Stibrany; Elizabeth John; John D. Westbrook; Thomas J. Emge; Michael J. Clarke; Joseph A. Potenza; Harvey J. Schugar
• Journal of publication: Inorganic Chemistry
• Year of publication: 2008
• Journal volume: 47
• Pages of publication: 9813 - 9827
• a: 9.6174 ± 0.0008 Å
• b: 12.864 ± 0.002 Å
• c: 7.332 ± 0.001 Å
• α: 90.97 ± 0.01°
• β: 93.92 ± 0.01°
• γ: 80.923 ± 0.008°
• Cell volume: 893.6 ± 0.2 ų
• Cell temperature: 298 ± 1 K
• Ambient diffraction temperature: 298 ± 1 K
• Number of distinct elements: 6
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0298
• Residual factor for significantly intense reflections: 0.0283
• Weighted residual factors for significantly intense reflections: 0.0659
• Weighted residual factors for all reflections included in the refinement: 0.0668
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No