Information card for entry 4068900

Structure parameters

• Formula: C40 H46 Cl Fe N2 P Pd
• Calculated formula: C40 H46 Cl Fe N2 P Pd
• SMILES: [Pd]1([c]23[Fe]456789%10([cH]%11[cH]4[cH]5[cH]6[cH]7%11)[cH]2[cH]8[cH]9[c]3%10c2nc(cc([n]12)C)C)(Cl)[P](c1ccccc1c1ccccc1)(C1CCCCC1)C1CCCCC1
• Title of publication: Synthesis and Structural Characterization of Monophosphine-Cyclopalladated Ferrocenylpyrimidine Complexes and Reusable Catalytic System for Amination of Hindered Aryl Chlorides in PEG-400
• Authors of publication: Xu, Chen; Wang, Zhi-Qiang; Fu, Wei-Jun; Lou, Xin-Hua; Li, Ying-Fei; Cen, Fei-Fei; Ma, Hong-Ji; Ji, Bao-Ming
• Journal of publication: Organometallics
• Year of publication: 2009
• Journal volume: 28
• Journal issue: 6
• Pages of publication: 1909 - 1916
• a: 8.9967 ± 0.0009 Å
• b: 12.3376 ± 0.0012 Å
• c: 18.2406 ± 0.0017 Å
• α: 109.4 ± 0.001°
• β: 90.479 ± 0.001°
• γ: 102.523 ± 0.001°
• Cell volume: 1857.2 ± 0.3 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 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: 0.0439
• Residual factor for significantly intense reflections: 0.0339
• Weighted residual factors for significantly intense reflections: 0.0854
• Weighted residual factors for all reflections included in the refinement: 0.0923
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No