Information card for entry 7004005

Structure parameters

• Formula: C36 H46 Cl6 Fe3 N8 O5 P2
• Calculated formula: C36 H46 Cl6 Fe3 N8 O5 P2
• SMILES: [P]12(c3ccccc3)CC3=[N](CCO3)[Fe]342([N]2=C(OCC2)C1)[P](c1ccccc1)(CC1=[N]3CCO1)CC1=[N]4CCO1.N#CC.N#CC.O([Fe](Cl)(Cl)Cl)[Fe](Cl)(Cl)Cl.N#CC.N#CC
• Title of publication: Nickel and iron complexes with N,P,N-type ligands: synthesis, structure and catalytic oligomerization of ethylene
• Authors of publication: Kermagoret, Anthony; Tomicki, Falk; Braunstein, Pierre
• Journal of publication: Dalton Transactions
• Year of publication: 2008
• Journal issue: 22
• Pages of publication: 2945 - 2955
• a: 15.327 ± 0.0007 Å
• b: 21.893 ± 0.0012 Å
• c: 15.488 ± 0.0009 Å
• α: 90°
• β: 110.368 ± 0.002°
• γ: 90°
• Cell volume: 4872.1 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0798
• Residual factor for significantly intense reflections: 0.0498
• Weighted residual factors for significantly intense reflections: 0.0822
• Weighted residual factors for all reflections included in the refinement: 0.0895
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No