Information card for entry 4084426

Structure parameters

• Formula: C40 H68 I2 O4 P4 Rh2
• Calculated formula: C40 H68 I2 O4 P4 Rh2
• SMILES: I[Rh]123[P](Oc4c5[CH]6[Rh](I)([P](Oc7c([CH]3=[CH2]2)c(O[P]1(C(C)C)C(C)C)ccc7)(C(C)C)C(C)C)([P](Oc5ccc4)(C(C)C)C(C)C)[CH2]=6)(C(C)C)C(C)C
• Title of publication: Potential Carbon‒Fluorine Reductive Elimination from Pincer-Supported Rh(III) and Dominating Side Reactions: Theoretical and Experimental Examination
• Authors of publication: Timpa, Samuel D.; Zhou, Jia; Bhuvanesh, Nattamai; Ozerov, Oleg V.
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 21
• Pages of publication: 6210
• a: 27.3015 ± 0.0011 Å
• b: 10.5384 ± 0.0005 Å
• c: 16.267 ± 0.0007 Å
• α: 90°
• β: 96.011 ± 0.002°
• γ: 90°
• Cell volume: 4654.5 ± 0.4 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 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: 0.033
• Residual factor for significantly intense reflections: 0.0276
• Weighted residual factors for significantly intense reflections: 0.0641
• Weighted residual factors for all reflections included in the refinement: 0.0653
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No