Information card for entry 4071020

Structure parameters

• Formula: C39 H38 Cl4 N2 P2 Ru
• Calculated formula: C39 H38 Cl4 N2 P2 Ru
• SMILES: Cc1cccc2C[P](c3ccccc3)(c3ccccc3)[Ru]3(Cl)(Cl)([n]12)[n]1c(C[P]3(c2ccccc2)c2ccccc2)cccc1C.ClCCl
• Title of publication: New Insight into the Reactivity of Pyridine-Functionalized Phosphine Complexes of Ruthenium(II) with Respect to Olefin Metathesis and Transfer Hydrogenation
• Authors of publication: Mothes, Emmanuelle; Sentets, Stephane; Luquin, Maria Asuncion; Mathieu, René; Lugan, Noël; Lavigne, Guy
• Journal of publication: Organometallics
• Year of publication: 2008
• Journal volume: 27
• Journal issue: 6
• Pages of publication: 1193
• a: 11.61 ± 0.0015 Å
• b: 12.953 ± 0.003 Å
• c: 13.189 ± 0.0015 Å
• α: 78.39 ± 0.019°
• β: 80.52 ± 0.015°
• γ: 86.84 ± 0.02°
• Cell volume: 1915.8 ± 0.6 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 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: 0.0481
• Residual factor for significantly intense reflections: 0.0413
• Weighted residual factors for significantly intense reflections: 0.1106
• Weighted residual factors for all reflections included in the refinement: 0.1152
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No