Information card for entry 4330963

Structure parameters

• Formula: C27 H27 Cl O P Rh
• Calculated formula: C27 H27 Cl O P Rh
• SMILES: [Rh]123(Cl)([P](CCOc4ccccc4)(c4ccccc4)c4ccccc4)[CH]4=[CH]1C1[CH]2=[CH]3C4C1
• Title of publication: Elucidating the Mechanism of the Halide-Induced Ligand Rearrangement Reaction
• Authors of publication: Hyojong Yoo; Mari S. Rosen; Aaron M. Brown; Michael J. Wiester; Charlotte L. Stern; Chad A. Mirkin
• Journal of publication: Inorganic Chemistry
• Year of publication: 2012
• Journal volume: 51
• Pages of publication: 11986 - 11995
• a: 10.7909 ± 0.0001 Å
• b: 19.2179 ± 0.0003 Å
• c: 11.0684 ± 0.0002 Å
• α: 90°
• β: 94.039 ± 0.001°
• γ: 90°
• Cell volume: 2289.65 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0269
• Residual factor for significantly intense reflections: 0.0221
• Weighted residual factors for significantly intense reflections: 0.0615
• Weighted residual factors for all reflections included in the refinement: 0.0643
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No