Information card for entry 4068901

Structure parameters

• Formula: C42 H51 Cl Fe N3 P Pd
• Calculated formula: C42 H51 Cl Fe N3 P Pd
• SMILES: [Pd]1([c]23[Fe]456789%10([cH]%11[cH]4[cH]5[cH]6[cH]7%11)[cH]([cH]8[cH]29)[c]3%10c2[n]1c(cc(n2)C)C)(Cl)[P](C1CCCCC1)(C1CCCCC1)c1ccccc1c1c(N(C)C)cccc1
• 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: 9.8283 ± 0.0008 Å
• b: 20.5262 ± 0.0018 Å
• c: 19.6139 ± 0.0017 Å
• α: 90°
• β: 101.328 ± 0.001°
• γ: 90°
• Cell volume: 3879.8 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• 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: 0.0466
• Residual factor for significantly intense reflections: 0.0313
• Weighted residual factors for significantly intense reflections: 0.0721
• Weighted residual factors for all reflections included in the refinement: 0.0797
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No