Information card for entry 4084321

Structure parameters

• Common name: jonjcm23
• Chemical name: {[Cp*Rh(O-PhPy)]2}2+ [BF4]2-
• Formula: C42 H46 B2 F8 N2 O2 Rh2
• Calculated formula: C42 H46 B2 F8 N2 O2 Rh2
• SMILES: [B](F)(F)(F)[F-].[c]12([c]3([c]4([c]5([Rh]67134([c]25C)[n]1ccccc1c1ccccc1[O]6[Rh]12345([c]6([c]1([c]2([c]3([c]46C)C)C)C)C)[n]1ccccc1c1ccccc1[O]75)C)C)C)C.[B](F)(F)(F)[F-]
• Title of publication: Exploring Oxidation of Half-Sandwich Rhodium Complexes: Oxygen Atom Insertion into the Rhodium‒Carbon Bond of κ2-Coordinated 2-Phenylpyridine
• Authors of publication: Turlington, Christopher R.; Morris, James; White, Peter S.; Brennessel, William W.; Jones, William D.; Brookhart, Maurice; Templeton, Joseph L.
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 17
• Pages of publication: 4442
• a: 11.7271 ± 0.0014 Å
• b: 15.6966 ± 0.0019 Å
• c: 20.646 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3800.4 ± 0.8 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 7
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1052
• Residual factor for significantly intense reflections: 0.0476
• Weighted residual factors for significantly intense reflections: 0.0828
• Weighted residual factors for all reflections included in the refinement: 0.0999
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No