Information card for entry 4068899

Structure parameters

• Formula: C35 H50 Cl3 Fe N2 P Pd
• Calculated formula: C35 H50 Cl3 Fe N2 P Pd
• SMILES: [Pd]1([c]23[Fe]456789%10([cH]%11[cH]8[cH]6[cH]9[cH]%10%11)[cH]([cH]7[c]35c3[n]1c(C)cc(n3)C)[cH]24)([P](C1CCCCC1)(C1CCCCC1)C1CCCCC1)Cl.ClCCl
• 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: 9.9333 ± 0.0012 Å
• b: 10.4359 ± 0.0012 Å
• c: 19.696 ± 0.003 Å
• α: 97.67 ± 0.002°
• β: 91.75 ± 0.002°
• γ: 117.217 ± 0.001°
• Cell volume: 1789.7 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0607
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for significantly intense reflections: 0.1007
• Weighted residual factors for all reflections included in the refinement: 0.1086
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No