Information card for entry 4120182

Structure parameters

• Formula: C34 H57 B Cl2 F4 I N2 P2 Rh
• Calculated formula: C34 H57 B Cl2 F4 I N2 P2 Rh
• SMILES: [Rh]12(I)([P](Cc3[n]2c(ccc3)C[P]1(C(C)(C)C)C(C)(C)C)(C(C)(C)C)C(C)(C)C)(C)C#[N]c1c(cccc1C)C.[B](F)(F)(F)[F-].C(Cl)Cl
• Title of publication: Direct Observation of Reductive Elimination of MeX (X = Cl, Br, I) from RhIII Complexes: Mechanistic Insight and the Importance of Sterics
• Authors of publication: Moran Feller; Yael Diskin-Posner; Gregory Leitus; Linda J. W. Shimon; David Milstein
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 11040 - 11047
• a: 13.3722 ± 0.0002 Å
• b: 21.6932 ± 0.0003 Å
• c: 13.9191 ± 0.0003 Å
• α: 90°
• β: 91.4252 ± 0.0005°
• γ: 90°
• Cell volume: 4036.48 ± 0.12 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 9
• 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: 0.0635
• Residual factor for significantly intense reflections: 0.0381
• Weighted residual factors for significantly intense reflections: 0.0869
• Weighted residual factors for all reflections included in the refinement: 0.0952
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No