Information card for entry 4083177

Structure parameters

• Formula: C78 H78 F12 Fe2 P6
• Calculated formula: C78 H78 F12 Fe2 P6
• SMILES: [P](F)(F)(F)(F)(F)[F-].[c]12([c]3([c]4([c]5([c]1(C)[Fe]12345(C#CC#CC#C[Fe]23456([P](CC[P]2(c2ccccc2)c2ccccc2)(c2ccccc2)c2ccccc2)[c]2([c]6([c]5([c]4([c]32C)C)C)C)C)[P](CC[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)C)C)C)C.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Hexatriynediyl Chain Spanning Two Cp*(dppe)M Termini (M = Fe, Ru): Evidence for the Dependence of Electronic and Magnetic Couplings on the Relative Orientation of the Termini
• Authors of publication: Burgun, Alexandre; Gendron, Frédéric; Sumby, Christopher J.; Roisnel, Thierry; Cador, Olivier; Costuas, Karine; Halet, Jean-François; Bruce, Michael I.; Lapinte, Claude
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 10
• Pages of publication: 2613
• a: 13.3924 ± 0.0002 Å
• b: 17.219 ± 0.0003 Å
• c: 17.731 ± 0.0003 Å
• α: 90°
• β: 97.252 ± 0.001°
• γ: 90°
• Cell volume: 4056.13 ± 0.12 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0568
• Residual factor for significantly intense reflections: 0.049
• Weighted residual factors for significantly intense reflections: 0.1444
• Weighted residual factors for all reflections included in the refinement: 0.1516
• Goodness-of-fit parameter for all reflections included in the refinement: 0.969
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No