Information card for entry 4071104

Structure parameters

• Formula: C42 H43 F6 N2 O2 P Pd
• Calculated formula: C42 H43 F6 N2 O2 P Pd
• SMILES: c12[Pd]3[N]4([C@@H](CCC4)C(O)(c4ccccc4)c4ccccc4)Cc1cccc2C[N]13CCC[C@H]1C(O)(c1ccccc1)c1ccccc1.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Synthesis, Structure, and Catalytic Performance of Diastereopure Five-Coordinated NCN-Pincer Palladium(II) Complexes Bearing Bulky Amino Acid Substituents
• Authors of publication: Gosiewska, Silvia; Martinez Herreras, Sara; Lutz, Martin; Spek, Anthony L.; Havenith, Remco W. A.; van Klink, Gerard P. M.; van Koten, Gerard; Gebbink, Robertus J. M. Klein
• Journal of publication: Organometallics
• Year of publication: 2008
• Journal volume: 27
• Journal issue: 11
• Pages of publication: 2549
• a: 10.4019 ± 0.0001 Å
• b: 10.4019 ± 0.0001 Å
• c: 34.9279 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3779.18 ± 0.06 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 92
• Hermann-Mauguin space group symbol: P 41 21 2
• Hall space group symbol: P 4abw 2nw
• Residual factor for all reflections: 0.0335
• Residual factor for significantly intense reflections: 0.0296
• Weighted residual factors for significantly intense reflections: 0.0717
• Weighted residual factors for all reflections included in the refinement: 0.0743
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No