Information card for entry 4085704

Structure parameters

• Formula: C56 H70 B2 O3 P2
• Calculated formula: C56 H70 B2 O3 P2
• SMILES: [P](c1c(O[C@H]2[C@@H](CC[C@H](C2)C)C(C)C)cccc1Oc1c([P](c2ccccc2)(c2ccccc2)[BH3])c(O[C@H]2[C@@H](CC[C@H](C2)C)C(C)C)ccc1)(c1ccccc1)(c1ccccc1)[BH3]
• 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: 9.115 ± 0.003 Å
• b: 9.309 ± 0.004 Å
• c: 17.363 ± 0.008 Å
• α: 83.17 ± 0.05°
• β: 76.35 ± 0.04°
• γ: 70.69 ± 0.04°
• Cell volume: 1349.8 ± 1 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.1418
• Residual factor for significantly intense reflections: 0.0816
• Weighted residual factors for significantly intense reflections: 0.1751
• Weighted residual factors for all reflections included in the refinement: 0.2154
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No