Information card for entry 4063618

Structure parameters

• Formula: C56 H57 B Cl2 F24 N P2 Rh
• Calculated formula: C56 H57 B Cl2 F24 N 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)(Cl)CCl.[B-](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
• Title of publication: [Rh{NC5H3-2,6-(CH2PtBu2)2}(PCy3)][BArF4]: A Latent Low-Coordinate Rhodium(I) PNP Pincer Compound
• Authors of publication: Chaplin, Adrian B.; Weller, Andrew S.
• Journal of publication: Organometallics
• Year of publication: 2011
• Journal volume: 30
• Journal issue: 16
• Pages of publication: 4466
• a: 12.0925 ± 0.0002 Å
• b: 12.6491 ± 0.0002 Å
• c: 20.034 ± 0.0003 Å
• α: 99.908 ± 0.0007°
• β: 91.9846 ± 0.0007°
• γ: 94.8605 ± 0.0007°
• Cell volume: 3004.04 ± 0.08 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0728
• Residual factor for significantly intense reflections: 0.0557
• Weighted residual factors for significantly intense reflections: 0.1409
• Weighted residual factors for all reflections included in the refinement: 0.1528
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No