Information card for entry 4112530

Structure parameters

• Formula: C47 H46 Cl2 P2 Ru
• Calculated formula: C47 H46 Cl2 P2 Ru
• SMILES: [Ru](Cl)(Cl)([P](c1c(C)cccc1C)(c1ccccc1)c1ccccc1)[P](c1c(cccc1C)C)(c1ccccc1)c1ccccc1.c1(ccccc1)C
• Title of publication: Nonclassical vs Classical Metal...H3C-C Interactions: Accurate Characterization of a 14-Electron Ruthenium(II) System by Neutron Diffraction, Database Analysis, Solution Dynamics, and DFT Studies
• Authors of publication: Walter Baratta; Carlo Mealli; Eberhardt Herdtweck; Andrea Ienco; Sax A. Mason; Pierluigi Rigo
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2004
• Journal volume: 126
• Pages of publication: 5549 - 5562
• a: 10.533 ± 0.001 Å
• b: 12.728 ± 0.001 Å
• c: 14.913 ± 0.001 Å
• α: 89.465 ± 0.006°
• β: 89.799 ± 0.006°
• γ: 96.143 ± 0.006°
• Cell volume: 1987.7 ± 0.3 ų
• Cell temperature: 100 ± 0.5 K
• Ambient diffraction temperature: 100 ± 0.5 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0727
• Residual factor for significantly intense reflections: 0.0641
• Weighted residual factors for significantly intense reflections: 0.1261
• Weighted residual factors for all reflections included in the refinement: 0.1305
• Goodness-of-fit parameter for all reflections included in the refinement: 1.123
• Diffraction radiation probe: neutron
• Diffraction radiation wavelength: 1.5364 Å
• Diffraction radiation type: neutron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No