Information card for entry 4068309

Structure parameters

• Formula: C106 H75 B2 Br F30 Fe N4 Si2
• Calculated formula: C100 H70 B2 F30 Fe N4 Si2
• SMILES: [Fe]12([N](=C(c3ccccc3)c3ccccc3)CC[N]1=C(c1ccccc1)c1ccccc1)[N](=C(c1ccccc1)c1ccccc1)CC[N]2=C(c1ccccc1)c1ccccc1.[Si](C[B](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F)(C)(C)C.[Si](C[B](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F)(C)(C)C
• Title of publication: Electron-Deficient Iron Alkyl Complexes Supported by Diimine Ligand (Ph2CN)2C2H4: Evidence for Reversible Ethylene Binding
• Authors of publication: Volbeda, Jeroen; Meetsma, Auke; Bouwkamp, Marco W.
• Journal of publication: Organometallics
• Year of publication: 2009
• Journal volume: 28
• Journal issue: 1
• Pages of publication: 209
• a: 14.484 ± 0.003 Å
• b: 18.16 ± 0.004 Å
• c: 20.298 ± 0.004 Å
• α: 87.52 ± 0.004°
• β: 88.489 ± 0.004°
• γ: 66.821 ± 0.004°
• Cell volume: 4903.2 ± 1.8 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1897
• Residual factor for significantly intense reflections: 0.0849
• Weighted residual factors for significantly intense reflections: 0.179
• Weighted residual factors for all reflections included in the refinement: 0.2098
• Goodness-of-fit parameter for all reflections included in the refinement: 0.881
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No