Information card for entry 4067311

Structure parameters

• Formula: C29 H31 B F4 N4 O2 Pd2
• Calculated formula: C29 H31 B F4 N4 O2 Pd2
• SMILES: [Pd]123(n4[n]5[Pd]67([N]8=C(OC[C@H]8c8ccccc8)c5cc4C4OC[C@H]([N]1=4)c1ccccc1)[CH2]=[C]6(C7)C)[CH2]=[C]2(C3)C.[B](F)(F)(F)[F-]
• Title of publication: Dinuclear Allylpalladium Complexes ofC2-Symmetric Pyrazolate-Bridged Bis(oxazoline) Ligands (pyrbox's): Structures, Dynamic Behavior, and Application in Asymmetric Allylic Alkylation
• Authors of publication: Ficks, Arne; Sibbald, Connor; John, Michael; Dechert, Sebastian; Meyer, Franc
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 5
• Pages of publication: 1117
• a: 13.5487 ± 0.0004 Å
• b: 13.5487 ± 0.0004 Å
• c: 27.8944 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 4434.5 ± 0.2 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 7
• Space group number: 169
• Hermann-Mauguin space group symbol: P 61
• Hall space group symbol: P 61
• Residual factor for all reflections: 0.0566
• Residual factor for significantly intense reflections: 0.0547
• Weighted residual factors for significantly intense reflections: 0.1244
• Weighted residual factors for all reflections included in the refinement: 0.1256
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No