Information card for entry 4063912

Structure parameters

• Formula: C28 H40 O8 P2
• Calculated formula: C28 H40 O8 P2
• SMILES: C[C@]12C[C@@]3(C)O[C@](C[C@@](C)(O1)O3)(P2OCc1c(COP2[C@@]3(C)C[C@@]4(C)O[C@@]2(C[C@@](C)(O3)O4)C)cccc1)C.C[C@@]12C[C@]3(C)O[C@@](C[C@](C)(O1)O3)(P2OCc1c(COP2[C@]3(C)C[C@]4(C)O[C@]2(C[C@](C)(O3)O4)C)cccc1)C
• Title of publication: Cage Phosphinites: Ligands for Efficient Nickel-Catalyzed Hydrocyanation of 3-Pentenenitrile
• Authors of publication: Mikhel, Igor S.; Garland, Michael; Hopewell, Jonathan; Mastroianni, Sergio; McMullin, Claire L.; Orpen, A. Guy; Pringle, Paul G.
• Journal of publication: Organometallics
• Year of publication: 2011
• Journal volume: 30
• Journal issue: 5
• Pages of publication: 974
• a: 29.3095 ± 0.0006 Å
• b: 11.2676 ± 0.0002 Å
• c: 8.6835 ± 0.0002 Å
• α: 90°
• β: 98.124 ± 0.001°
• γ: 90°
• Cell volume: 2838.93 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0334
• Residual factor for significantly intense reflections: 0.0312
• Weighted residual factors for significantly intense reflections: 0.0825
• Weighted residual factors for all reflections included in the refinement: 0.0845
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71074 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No