Information card for entry 4075137

Structure parameters

• Common name: 1115 2[Pd(PNP-BIPOL)(Cl)].2(CF3SO3).Et2O.2CH3CN
• Formula: C68 H58 Cl2 F6 N8 O15 P4 Pd2 S2
• Calculated formula: C68 H58 Cl2 F6 N8 O15 P4 Pd2 S2
• SMILES: [Pd]12(Cl)[P]3(Oc4c(cccc4)c4c(O3)cccc4)Nc3[n]2c(N[P]21Oc1c(cccc1)c1c(O2)cccc1)ccc3.S(=O)(=O)([O-])C(F)(F)F.CCOCC.N#CC
• Title of publication: Achiral and Chiral Transition Metal Complexes with Modularly Designed Tridentate PNP Pincer-Type Ligands Based on N-Heterocyclic Diamines
• Authors of publication: Benito-Garagorri, David; Becker, Eva; Wiedermann, Julia; Lackner, Wolfgang; Pollak, Martin; Mereiter, Kurt; Kisala, Joanna; Kirchner, Karl
• Journal of publication: Organometallics
• Year of publication: 2006
• Journal volume: 25
• Journal issue: 8
• Pages of publication: 1900
• a: 12.9005 ± 0.0018 Å
• b: 16.118 ± 0.003 Å
• c: 20.204 ± 0.003 Å
• α: 90.731 ± 0.003°
• β: 107.214 ± 0.003°
• γ: 113.257 ± 0.003°
• Cell volume: 3646.3 ± 1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 9
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.078
• Residual factor for significantly intense reflections: 0.0518
• Weighted residual factors for significantly intense reflections: 0.118
• Weighted residual factors for all reflections included in the refinement: 0.1369
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No