Information card for entry 4085705

Structure parameters

• Formula: C40 H32 Ni O5 P2
• Calculated formula: C40 H32 Ni O5 P2
• SMILES: [Ni]1([P](c2ccccc2)(c2ccccc2)c2c(Oc3c([P]1(c1ccccc1)c1ccccc1)c(OC)ccc3)cccc2OC)(C#[O])C#[O]
• Title of publication: Chiral Wide-Bite-Angle Diphosphine Ligands: Synthesis, Coordination Chemistry, and Application in Pd-Catalyzed Allylic Alkylation
• Authors of publication: Czauderna, Christine F.; Jarvis, Amanda G.; Heutz, Frank J. L.; Cordes, David B.; Slawin, Alexandra M. Z.; van der Vlugt, Jarl Ivar; Kamer, Paul C. J.
• Journal of publication: Organometallics
• Year of publication: 2015
• Journal volume: 34
• Journal issue: 9
• Pages of publication: 1608
• a: 12.371 ± 0.004 Å
• b: 20.311 ± 0.007 Å
• c: 13.564 ± 0.005 Å
• α: 90°
• β: 92.283 ± 0.01°
• γ: 90°
• Cell volume: 3405 ± 2 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 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: 0.1866
• Residual factor for significantly intense reflections: 0.077
• Weighted residual factors for significantly intense reflections: 0.0997
• Weighted residual factors for all reflections included in the refinement: 0.1277
• Goodness-of-fit parameter for all reflections included in the refinement: 0.929
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No