Information card for entry 4108589

Structure parameters

• Formula: C21 H38 I N2 P2 Rh
• Calculated formula: C21 H38 I N2 P2 Rh
• SMILES: I[Rh]12([P](Cc3[n]2c(C[P]1(C(C)C)C(C)C)ccc3)(C(C)C)C(C)C)(C#N)C
• Title of publication: Competitive C-I versus C-CN Reductive Elimination from a RhIII Complex. Selectivity is Controlled by the Solvent
• Authors of publication: Moran Feller; Mark A. Iron; Linda J. W. Shimon; Yael Diskin-Posner; Gregory Leitus; David Milstein
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2008
• Journal volume: 130
• Pages of publication: 14374 - 14375
• a: 14.0741 ± 0.0001 Å
• b: 12.1989 ± 0.0001 Å
• c: 15.3447 ± 0.0002 Å
• α: 90°
• β: 112.524 ± 0.0004°
• γ: 90°
• Cell volume: 2433.54 ± 0.04 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0429
• Residual factor for significantly intense reflections: 0.0302
• Weighted residual factors for significantly intense reflections: 0.0791
• Weighted residual factors for all reflections included in the refinement: 0.0839
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No