Information card for entry 4066779

Structure parameters

• Formula: C33 H41 Cl3 N P Ru
• Calculated formula: C33 H41 Cl3 N P Ru
• SMILES: [c]12([cH]3[cH]4[c]5([cH]6[cH]1[Ru]23456([P](c1ccccc1)(c1ccccc1)c1ccccc1C[NH2+]C(C)(C)C)(Cl)Cl)C(C)C)C.[Cl-]
• Title of publication: Arene−Ruthenium(II) Complexes Containing Amino−Phosphine Ligands as Catalysts for Nitrile Hydration Reactions
• Authors of publication: García-Álvarez, Rocío; Díez, Josefina; Crochet, Pascale; Cadierno, Victorio
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 17
• Pages of publication: 3955
• a: 18.1728 ± 0.0002 Å
• b: 10.3861 ± 0.0001 Å
• c: 18.3489 ± 0.0003 Å
• α: 90°
• β: 111.663 ± 0.002°
• γ: 90°
• Cell volume: 3218.65 ± 0.08 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0363
• Residual factor for significantly intense reflections: 0.0327
• Weighted residual factors for significantly intense reflections: 0.0923
• Weighted residual factors for all reflections included in the refinement: 0.0945
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No