Information card for entry 7026026

Structure parameters

• Formula: C34 H34 Cl2 N O2 P Ru
• Calculated formula: C34 H34 Cl2 N O2 P Ru
• SMILES: c12c(ccc3ccccc13)O[P](N1CCCCC1)(Oc1c2c2c(cc1)cccc2)[Ru]12345([c]6([cH]1[c]2([cH]3[c]4([cH]56)C)C)C)(Cl)Cl
• Title of publication: Chiral phosphonite, phosphite and phosphoramidite eta6-arene-ruthenium(II) complexes: application to the kinetic resolution of allylic alcohols.
• Authors of publication: Fernández-Zúmel, Mariano A; Lastra-Barreira, Beatriz; Scheele, Marcus; Díez, Josefina; Crochet, Pascale; Gimeno, José
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2010
• Journal volume: 39
• Journal issue: 33
• Pages of publication: 7780 - 7785
• a: 12.0637 ± 0.0004 Å
• b: 8.3804 ± 0.0003 Å
• c: 15.1019 ± 0.0005 Å
• α: 90°
• β: 95.135 ± 0.003°
• γ: 90°
• Cell volume: 1520.65 ± 0.09 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.048
• Residual factor for significantly intense reflections: 0.0382
• Weighted residual factors for significantly intense reflections: 0.0984
• Weighted residual factors for all reflections included in the refinement: 0.1069
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No