Information card for entry 7707982

Structure parameters

• Formula: C31.33333 H48.66667 Cl2 P2 Ru
• Calculated formula: C31.3333 H48.6667 Cl2 P2 Ru
• SMILES: [Ru]12([P](CC3=Cc4c(cccc4)C=C(C=23)C[P]1(C(C)(C)C)C(C)(C)C)(C(C)(C)C)C(C)(C)C)(Cl)Cl.c1ccc(cc1)C
• Title of publication: Carbocyclic pincer carbene complexes of ruthenium: syntheses and reversible hydrogenation.
• Authors of publication: Wiedmaier, Nicholas R.; Schubert, Hartmut; Mayer, Hermann A.; Wesemann, Lars
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2021
• Journal volume: 50
• Journal issue: 34
• Pages of publication: 11814 - 11820
• a: 12.1104 ± 0.0002 Å
• b: 14.1717 ± 0.0003 Å
• c: 14.9865 ± 0.0003 Å
• α: 67.459 ± 0.001°
• β: 89.607 ± 0.001°
• γ: 88.429 ± 0.001°
• Cell volume: 2374.65 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0297
• Residual factor for significantly intense reflections: 0.0279
• Weighted residual factors for significantly intense reflections: 0.0657
• Weighted residual factors for all reflections included in the refinement: 0.0667
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No