Information card for entry 4066184

Structure parameters

• Formula: C56 H48 Cl2 Fe2 N2 P2 Pd
• Calculated formula: C56 H48 Cl2 Fe2 N2 P2 Pd
• SMILES: [Pd]([P]([c]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[c]2([cH]1[cH]6[cH]7[cH]82)Cc1ncccc1)(c1ccccc1)c1ccccc1)([P]([c]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[c]2([cH]1[cH]6[cH]7[cH]82)Cc1ncccc1)(c1ccccc1)c1ccccc1)(Cl)Cl
• Title of publication: Synthesis, Structural Characterization, and Catalytic Evaluation of Palladium Complexes with Homologous Ferrocene-Based Pyridylphosphine Ligands
• Authors of publication: Štěpnička, Petr; Schulz, Jiří; Klemann, Thorsten; Siemeling, Ulrich; Císařová, Ivana
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 14
• Pages of publication: 3187
• a: 9.9437 ± 0.0001 Å
• b: 10.9923 ± 0.0001 Å
• c: 12.0044 ± 0.0002 Å
• α: 66.8117 ± 0.0007°
• β: 72.651 ± 0.0006°
• γ: 77.0771 ± 0.0007°
• Cell volume: 1142.79 ± 0.03 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0235
• Residual factor for significantly intense reflections: 0.0218
• Weighted residual factors for significantly intense reflections: 0.0514
• Weighted residual factors for all reflections included in the refinement: 0.0524
• 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: No
• Has Fobs: No