Information card for entry 7050522

Structure parameters

• Formula: C19 H43 Cl O3 P2 Ru S
• Calculated formula: C19 H43 Cl O2.648 P2 Ru S0.838
• Title of publication: Evaluation of energies of isomeric SO2 complexesElectronic supplementary information (ESI) available: DFT geometry optimized structures of isomeric RuCl(CO)(PMe3)2HSO2. See http://www.rsc.org/suppdata/nj/b2/b212025a/
• Authors of publication: Marchenko, Alexei V.; Vedernikov, Andrei N.; Huffman, John C.; Caulton, Kenneth G.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2003
• Journal volume: 27
• Journal issue: 4
• Pages of publication: 680
• a: 21.693 ± 0.004 Å
• b: 8.7 ± 0.0017 Å
• c: 15.41 ± 0.003 Å
• α: 90°
• β: 119.2 ± 0.03°
• γ: 90°
• Cell volume: 2538.7 ± 1.1 ų
• Cell temperature: 112 ± 2 K
• Ambient diffraction temperature: 112 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0318
• Residual factor for significantly intense reflections: 0.0234
• Weighted residual factors for significantly intense reflections: 0.0502
• Weighted residual factors for all reflections included in the refinement: 0.0524
• Goodness-of-fit parameter for all reflections included in the refinement: 0.945
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No