Information card for entry 4079953

Structure parameters

• Formula: C16 H29 Cl2 O3 P Ru
• Calculated formula: C16 H29 Cl2 O3 P Ru
• SMILES: [Ru]12345(Cl)(Cl)([P](OCC)(OCC)OCC)[c]6([cH]1[cH]2[c]3([cH]4[cH]56)C(C)C)C
• Title of publication: Mechanistic Investigations and Secondary Coordination Sphere Effects in the Hydration of Nitriles with [Ru(η6-arene)Cl2PR3] Complexes
• Authors of publication: Knapp, Spring Melody M.; Sherbow, Tobias J.; Yelle, Robert B.; Zakharov, Lev N.; Juliette, J. Jerrick; Tyler, David R.
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 3
• Pages of publication: 824
• a: 15.5624 ± 0.0013 Å
• b: 7.2379 ± 0.0006 Å
• c: 17.7554 ± 0.0014 Å
• α: 90°
• β: 98.244 ± 0.001°
• γ: 90°
• Cell volume: 1979.3 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0322
• Residual factor for significantly intense reflections: 0.0268
• Weighted residual factors for significantly intense reflections: 0.0708
• Weighted residual factors for all reflections included in the refinement: 0.0823
• Goodness-of-fit parameter for all reflections included in the refinement: 1.146
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No