Information card for entry 4063219

Structure parameters

• Chemical name: mer-trans-tris(rimethylphosphine)-bis- -(4-methoxyphenylethynyl)rhodium chloride
• Formula: C27 H41 Cl O2 P3 Rh
• Calculated formula: C27 H41 Cl O2 P3 Rh
• SMILES: [Rh](Cl)([P](C)(C)C)([P](C)(C)C)([P](C)(C)C)(C#Cc1ccc(OC)cc1)C#Cc1ccc(OC)cc1
• Title of publication: Mechanism of Formation of [(PMe3)3Rh(-C≡C-R)2(H)] via C-H Oxidative Addition: Isomerization, Alkyne Exchange, and Hydride Replacement
• Authors of publication: Jonathan P. Rourke; Graham Stringer; Pauline Chow; Robert J. Deeth; Dmitri S. Yufit; Judith A. K. Howard; Todd B. Marder
• Journal of publication: Organometallics
• Year of publication: 2002
• Journal volume: 21
• Pages of publication: 429 - 437
• a: 18.5752 ± 0.0006 Å
• b: 11.7546 ± 0.0004 Å
• c: 13.8703 ± 0.0005 Å
• α: 90°
• β: 95.708 ± 0.001°
• γ: 90°
• Cell volume: 3013.5 ± 0.2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 0.2 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: 0.0258
• Residual factor for significantly intense reflections: 0.0236
• Weighted residual factors for significantly intense reflections: 0.0565
• Weighted residual factors for all reflections included in the refinement: 0.0588
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 4060832
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No