Information card for entry 4330962

Structure parameters

• Formula: C30 H33 Cl P Rh S
• Calculated formula: C30 H33 Cl P Rh S
• SMILES: [Rh]123(Cl)([P](c4ccccc4)(c4ccccc4)CCSc4c(cc(cc4C)C)C)[CH]4=[CH]1C1CC4[CH]2=[CH]31
• 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: 12.4536 ± 0.0014 Å
• b: 13.4428 ± 0.0015 Å
• c: 16.8723 ± 0.0019 Å
• α: 90°
• β: 110.061 ± 0.002°
• γ: 90°
• Cell volume: 2653.2 ± 0.5 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 6
• 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: 0.0476
• Residual factor for significantly intense reflections: 0.0372
• Weighted residual factors for significantly intense reflections: 0.0886
• Weighted residual factors for all reflections included in the refinement: 0.0958
• Goodness-of-fit parameter for all reflections included in the refinement: 1.105
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No