Information card for entry 4081041

Structure parameters

• Formula: C15 H28 Cl2 O P2 Ru
• Calculated formula: C15 H28 Cl2 O P2 Ru
• SMILES: [Ru]12345(Cl)(Cl)([P](CP(=O)(C)C)(C)C)[cH]6[cH]1[c]2([cH]3[cH]4[c]56C)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: 6.47519 ± 0.00014 Å
• b: 32.4129 ± 0.0006 Å
• c: 9.884 ± 0.0003 Å
• α: 90°
• β: 107.006 ± 0.003°
• γ: 90°
• Cell volume: 1983.74 ± 0.09 ų
• Cell temperature: 110 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 6
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0295
• Residual factor for significantly intense reflections: 0.0285
• Weighted residual factors for all reflections: 0.0678
• Weighted residual factors for significantly intense reflections: 0.0667
• Weighted residual factors for all reflections included in the refinement: 0.0678
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0103
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No