Information card for entry 4071043

Structure parameters

• Common name: SMK007
• Chemical name: SMK007
• Formula: C41 H60 N O3 P2 Rh
• Calculated formula: C41 H60 N O3 P2 Rh
• SMILES: [Rh]12([P](Cc3[n]2c(ccc3)C[P]1(C(C)(C)C)C(C)(C)C)(C(C)(C)C)C(C)(C)C)Oc1ccccc1.Oc1ccccc1.Oc1ccccc1
• 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: 10.3991 ± 0.0002 Å
• b: 11.5735 ± 0.0002 Å
• c: 18.0621 ± 0.0004 Å
• α: 101.4 ± 0.0008°
• β: 91.9941 ± 0.0009°
• γ: 110.495 ± 0.0009°
• Cell volume: 1983.22 ± 0.07 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0731
• Residual factor for significantly intense reflections: 0.0455
• Weighted residual factors for significantly intense reflections: 0.0966
• Weighted residual factors for all reflections included in the refinement: 0.1056
• Goodness-of-fit parameter for all reflections included in the refinement: 0.971
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No