Information card for entry 4068465

Structure parameters

• Common name: Compound X
• Formula: C51 H45 Cl F3 O3 P2 Rh S
• Calculated formula: C51 H45 Cl F3 O3 P2 Rh S
• SMILES: [Rh]12345(Cl)([P](C=C(C[c]61[c]2([c]3([c]4([c]56C)C)C)C)c1ccccc1)(c1ccccc1)c1ccccc1)[P](C#Cc1ccccc1)(c1ccccc1)c1ccccc1.S(=O)(=O)(C(F)(F)F)[O-]
• Title of publication: Facile Single or Double C−H Bond Activation on a Cp* Ligand Promoted by the Presence of Alkynylphosphine Ligands
• Authors of publication: Bernechea, María; Berenguer, Jesús R.; Lalinde, Elena; Torroba, Javier
• Journal of publication: Organometallics
• Year of publication: 2009
• Journal volume: 28
• Journal issue: 1
• Pages of publication: 312
• a: 15.465 ± 0.0003 Å
• b: 15.086 ± 0.0003 Å
• c: 19.014 ± 0.0004 Å
• α: 90°
• β: 90.517 ± 0.001°
• γ: 90°
• Cell volume: 4435.88 ± 0.15 ų
• Cell temperature: 123 ± 1 K
• Ambient diffraction temperature: 123 ± 1 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: 0.1131
• Residual factor for significantly intense reflections: 0.0861
• Weighted residual factors for significantly intense reflections: 0.2357
• Weighted residual factors for all reflections included in the refinement: 0.2644
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No