Information card for entry 4067998

Structure parameters

• Formula: C33 H46 F3 N O2 P Pd
• Calculated formula: C33 H46 F3 N O2 P Pd
• SMILES: [Pd]1([P](c2c1cccc2c1c(cc(cc1C(C)C)C(C)C)C(C)C)(C(C)(C)C)C(C)(C)C)(OC(=O)C(F)(F)F)[N]#CC
• Title of publication: Characterization of Two Stable Degradants of PalladiumtBuXPhos Catalyst and a Unique Dearomatization Reaction
• Authors of publication: Allgeier, Alan M.; Shaw, Bradley J.; Hwang, Tsang-Lin; Milne, Jacqueline E.; Tedrow, Jason S.; Wilde, Christopher N.
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 2
• Pages of publication: 519
• a: 8.049 ± 0.002 Å
• b: 16.945 ± 0.005 Å
• c: 25.181 ± 0.007 Å
• α: 79.179 ± 0.004°
• β: 82.501 ± 0.004°
• γ: 89.99 ± 0.004°
• Cell volume: 3343.5 ± 1.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1218
• Residual factor for significantly intense reflections: 0.083
• Weighted residual factors for significantly intense reflections: 0.2015
• Weighted residual factors for all reflections included in the refinement: 0.2247
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No