Information card for entry 4066185

Structure parameters

• Formula: C36 H34 Cl Fe N2 O4 P Pd
• Calculated formula: C36 H34 Cl Fe N2 O4 P Pd
• SMILES: [Pd]12([P]([c]34[Fe]56789%10%11([cH]3[cH]5[cH]6[cH]47)[c]3([cH]8[cH]9[cH]%10[cH]%113)c3[n]1cccc3)(c1ccccc1)c1ccccc1)[N](Cc1c2cccc1)(C)C.Cl(=O)(=O)(=O)[O-]
• 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: 17.261 ± 0.0006 Å
• b: 10.9697 ± 0.0002 Å
• c: 16.997 ± 0.0005 Å
• α: 90°
• β: 92.539 ± 0.0014°
• γ: 90°
• Cell volume: 3215.19 ± 0.16 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0763
• Residual factor for significantly intense reflections: 0.0393
• Weighted residual factors for significantly intense reflections: 0.0677
• Weighted residual factors for all reflections included in the refinement: 0.0782
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No