Information card for entry 4338347

Structure parameters

• Formula: C43 H59 Cl4 F6 N4 O7 Rh S
• Calculated formula: C43 H59 Cl4 F6 N4 O7 Rh S
• SMILES: [Rh]12(OC)([OH]C)([n]3ccc(cc3c3[n]1ccc(c3)C(C)(C)C)C(C)(C)C)[n]1ccc(cc1c1[n]2ccc(c1)C(C)(C)C)C(C)(C)C.ClCCl.ClCCl.S(=O)(=O)([O-])C(F)(F)F.FC(F)(F)C(=O)[O-]
• Title of publication: 1,2-Addition of Dihydrogen across Rhodium(III)-OMe Bonds.
• Authors of publication: Burgess, Samantha A.; Devarajan, Deepa; Bolaño, Tamara; Ess, Daniel H.; Gunnoe, T. Brent; Sabat, Michal; Myers, William H.
• Journal of publication: Inorganic chemistry
• Year of publication: 2014
• Journal volume: 53
• Journal issue: 10
• Pages of publication: 5328 - 5340
• a: 15.702 ± 0.002 Å
• b: 11.6629 ± 0.0015 Å
• c: 27.868 ± 0.004 Å
• α: 90°
• β: 92.558 ± 0.002°
• γ: 90°
• Cell volume: 5098.4 ± 1.2 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 8
• 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: 0.0715
• Residual factor for significantly intense reflections: 0.0656
• Weighted residual factors for significantly intense reflections: 0.161
• Weighted residual factors for all reflections included in the refinement: 0.1653
• Goodness-of-fit parameter for all reflections included in the refinement: 1.149
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No