Information card for entry 4084428

Structure parameters

• Common name: [(POCOP)Rh(CH2CHCCCHCH2)Rh(POCOP)]
• Formula: C58 H100 O4 P4 Rh2
• Calculated formula: C58 H100 O4 P4 Rh2
• SMILES: C(C)([P]1(Oc2c3c(O[P](C(C)C)(C(C)C)[Rh]413[CH2]=[CH]4C#C[CH]1=[CH2][Rh]341[P](Oc1c4c(O[P]3(C(C)C)C(C)C)c(cc1C(C)(C)C)C(C)(C)C)(C(C)C)C(C)C)c(cc2C(C)(C)C)C(C)(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: 14.384 ± 0.004 Å
• b: 11.183 ± 0.003 Å
• c: 20.418 ± 0.006 Å
• α: 90°
• β: 108.941 ± 0.003°
• γ: 90°
• Cell volume: 3106.5 ± 1.5 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 5
• 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: 0.07
• Residual factor for significantly intense reflections: 0.0594
• Weighted residual factors for significantly intense reflections: 0.1561
• Weighted residual factors for all reflections included in the refinement: 0.1594
• Goodness-of-fit parameter for all reflections included in the refinement: 1.199
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No