Information card for entry 4081040

Structure parameters

• Formula: C12 H21 Cl2 O P Ru
• Calculated formula: C12 H21 Cl2 O P Ru
• SMILES: [Ru]12345(Cl)(Cl)([P](O)(C)C)[cH]6[c]1([cH]2[cH]3[c]4([cH]56)C(C)C)C
• Title of publication: Catalytic Nitrile Hydration with [Ru(η6-p-cymene)Cl2(PR2R′)] Complexes: Secondary Coordination Sphere Effects with Phosphine Oxide and Phosphinite Ligands
• Authors of publication: Knapp, Spring Melody M.; Sherbow, Tobias J.; Yelle, Robert B.; Juliette, J. Jerrick; Tyler, David R.
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 13
• Pages of publication: 3744
• a: 16.3969 ± 0.0004 Å
• b: 14.5413 ± 0.0003 Å
• c: 13.3305 ± 0.0002 Å
• α: 90°
• β: 102.054 ± 0.002°
• γ: 90°
• Cell volume: 3108.34 ± 0.11 ų
• Cell temperature: 110 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0499
• Residual factor for significantly intense reflections: 0.0397
• Weighted residual factors for all reflections: 0.0926
• Weighted residual factors for significantly intense reflections: 0.0879
• Weighted residual factors for all reflections included in the refinement: 0.0926
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0162
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No