Information card for entry 4064591

Structure parameters

• Formula: C100 H84 Cl4 Fe4 N16 O4
• Calculated formula: C100 H84 Cl4 Fe4 N16 O4
• SMILES: c1cccc2[C@@]3(C)C=C(c4c5N3[Fe]3([n]12)([n]1c5c(c(c4)c2c4c5[n](ccc4)[Fe]4([n]6ccccc6[C@@]6(N4c5c(C(=C6)c4ncccc4)c2)C)(O[Fe]24([n]5ccccc5[C@@]5(C)C=C(c6c(N25)c2[n]4cccc2c(c6)c2c4c5[n](ccc4)[Fe]4(O3)([n]3ccccc3[C@@]3(N4c5c(C(=C3)c3ncccc3)c2)C)Cl)c2ncccc2)Cl)Cl)ccc1)Cl)c1ncccc1.O(CC)CC.O(CC)CC.c1cccc2[C@]3(C)C=C(c4c5N3[Fe]3([n]12)([n]1c5c(c(c4)c2c4c5[n](ccc4)[Fe]4([n]6ccccc6[C@]6(N4c5c(C(=C6)c4ncccc4)c2)C)(O[Fe]24([n]5ccccc5[C@]5(C)C=C(c6c(N25)c2[n]4cccc2c(c6)c2c4c5[n](ccc4)[Fe]4(O3)([n]3ccccc3[C@]3(N4c5c(C(=C3)c3ncccc3)c2)C)Cl)c2ncccc2)Cl)Cl)ccc1)Cl)c1ncccc1.O(CC)CC.O(CC)CC
• Title of publication: Novel Catalytic System for Ethylene Oligomerization: An Iron(III) Complex with an Anionic N,N,N Ligand
• Authors of publication: Boudier, Adrien; Breuil, Pierre-Alain R.; Magna, Lionel; Rangheard, Claudine; Ponthus, Jérémie; Olivier-Bourbigou, Hélène; Braunstein, Pierre
• Journal of publication: Organometallics
• Year of publication: 2011
• Journal volume: 30
• Journal issue: 10
• Pages of publication: 2640
• a: 19.1126 ± 0.0003 Å
• b: 26.6732 ± 0.0009 Å
• c: 17.5989 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8971.8 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.1455
• Residual factor for significantly intense reflections: 0.0666
• Weighted residual factors for significantly intense reflections: 0.142
• Weighted residual factors for all reflections included in the refinement: 0.162
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No