Information card for entry 4071042

Structure parameters

• Common name: SMK005
• Chemical name: SMK005
• Formula: C24 H43 F3 N3 O3 P2 Rh S
• Calculated formula: C24 H43 F3 N3 O3 P2 Rh S
• SMILES: C1c2cccc3C[P](C(C)(C)C)(C(C)(C)C)[Rh]([N]#N)([n]23)[P]1(C(C)(C)C)C(C)(C)C.C(F)(F)(F)S(=O)(=O)[O-]
• Title of publication: C−H Bond Activation by Rhodium(I) Phenoxide and Acetate Complexes: Mechanism of H−D Exchange between Arenes and Water
• Authors of publication: Hanson, Susan Kloek; Heinekey, D. Michael; Goldberg, Karen I.
• Journal of publication: Organometallics
• Year of publication: 2008
• Journal volume: 27
• Journal issue: 7
• Pages of publication: 1454
• a: 8.4223 ± 0.0002 Å
• b: 15.6644 ± 0.0004 Å
• c: 22.9973 ± 0.0007 Å
• α: 90°
• β: 93.5385 ± 0.0011°
• γ: 90°
• Cell volume: 3028.26 ± 0.14 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 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: 0.0798
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for significantly intense reflections: 0.1009
• Weighted residual factors for all reflections included in the refinement: 0.1132
• Goodness-of-fit parameter for all reflections included in the refinement: 0.935
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No