Information card for entry 4067752

Structure parameters

• Formula: C64 H48 B F24 O2 P2 Rh S
• Calculated formula: C64 H48 B F24 O2 P2 Rh S
• SMILES: [RhH]123([P](c4ccccc4)(CC[O]2CC[P]1(c1ccccc1)c1ccccc1)c1ccccc1)[S](CCC3=O)C.c1(cc(cc(c1)C(F)(F)F)C(F)(F)F)[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
• Title of publication: Controlling Selectivity in Intermolecular Alkene or Aldehyde Hydroacylation Reactions Catalyzed by {Rh(L2)}+Fragments
• Authors of publication: Pawley, Rebekah J.; Moxham, Gemma L.; Dallanegra, Romaeo; Chaplin, Adrian B.; Brayshaw, Simon K.; Weller, Andrew S.; Willis, Michael C.
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 7
• Pages of publication: 1717
• a: 18.7068 ± 0.0001 Å
• b: 12.8436 ± 0.0001 Å
• c: 26.7507 ± 0.0002 Å
• α: 90°
• β: 95.3777 ± 0.0002°
• γ: 90°
• Cell volume: 6398.91 ± 0.08 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 8
• 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: 0.0532
• Residual factor for significantly intense reflections: 0.0383
• Weighted residual factors for significantly intense reflections: 0.0896
• Weighted residual factors for all reflections included in the refinement: 0.0971
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No