Information card for entry 4074008

Structure parameters

• Formula: C36 H42 Fe2 N2 O6 Pd2
• Calculated formula: C36 H42 Fe2 N2 O6 Pd2
• SMILES: [c]123[cH]4[cH]5[cH]6[c]1([Fe]17892456[cH]2[cH]1[cH]7[cH]8[cH]92)C1=[N]([Pd]23[O]=C(O[Pd]3([c]45[cH]6[cH]7[cH]8[c]4(C4=[N]3[C@H](CO4)C(C)C)[Fe]349%105678[cH]5[cH]3[cH]4[cH]9[cH]%105)[O]=C(O2)C)C)[C@H](CO1)C(C)C
• Title of publication: Carbon−Carbon Bond Formation through Double sp2C−H Activations: Synthesis of Ferrocenyl Oxazoline Derivatives
• Authors of publication: Xia, Ji-Bao; You, Shu-Li
• Journal of publication: Organometallics
• Year of publication: 2007
• Journal volume: 26
• Journal issue: 20
• Pages of publication: 4869
• a: 18.0227 ± 0.001 Å
• b: 18.0227 ± 0.001 Å
• c: 11.2255 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3646.2 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 96
• Hermann-Mauguin space group symbol: P 43 21 2
• Hall space group symbol: P 4nw 2abw
• Residual factor for all reflections: 0.0413
• Residual factor for significantly intense reflections: 0.0335
• Weighted residual factors for significantly intense reflections: 0.0571
• Weighted residual factors for all reflections included in the refinement: 0.0591
• Goodness-of-fit parameter for all reflections included in the refinement: 0.89
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No