Information card for entry 7038588

Structure parameters

• Formula: C22 H31 Cl2 O P Ru
• Calculated formula: C22 H31 Cl2 O P Ru
• SMILES: [cH]12[c]3([cH]4[cH]5[c]6([cH]1[Ru]23456([P@](c1ccccc1)(C1CCCCC1)O)(Cl)Cl)C(C)C)C
• Title of publication: [RuCl2(η(6)-p-cymene)] complexes bearing phosphinous acid ligands: preparation, application in C-H bond functionalization and mechanistic investigations.
• Authors of publication: Graux, Lionel V.; Giorgi, Michel; Buono, Gérard; Clavier, Hervé
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 15
• Pages of publication: 6491 - 6502
• a: 6.8441 ± 0.0001 Å
• b: 9.1456 ± 0.0002 Å
• c: 36.4541 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2281.79 ± 0.08 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0598
• Residual factor for significantly intense reflections: 0.0334
• Weighted residual factors for significantly intense reflections: 0.0545
• Weighted residual factors for all reflections included in the refinement: 0.0614
• Goodness-of-fit parameter for all reflections included in the refinement: 0.886
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No