Information card for entry 4074887

Structure parameters

• Formula: C36 H40 F6 N O8 P Ru S2
• Calculated formula: C36 H40 F6 N O8 P Ru S2
• SMILES: [Ru]123456([P](c7c(cccc7)C7=[N]1[C@H](CO7)C(C)C)(c1ccccc1)c1ccccc1)([OH2])[c]1([cH]6[cH]5[c]4([cH]3[cH]21)C(C)C)C.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F
• Title of publication: Chiral Phosphinooxazoline−Ruthenium(II) and −Osmium(II) Complexes as Catalysts in Diels−Alder Reactions
• Authors of publication: Carmona, Daniel; Vega, Cristina; García, Néstor; Lahoz, Fernando J.; Elipe, Sergio; Oro, Luis A.; Lamata, M. Pilar; Viguri, Fernando; Borao, Rosana
• Journal of publication: Organometallics
• Year of publication: 2006
• Journal volume: 25
• Journal issue: 7
• Pages of publication: 1592
• a: 10.3493 ± 0.0015 Å
• b: 10.9548 ± 0.0016 Å
• c: 17.044 ± 0.002 Å
• α: 90°
• β: 94.73 ± 0.003°
• γ: 90°
• Cell volume: 1925.8 ± 0.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 8
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0363
• Residual factor for significantly intense reflections: 0.0347
• Weighted residual factors for significantly intense reflections: 0.0897
• Weighted residual factors for all reflections included in the refinement: 0.0909
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.6894 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No