Information card for entry 4074357

Structure parameters

• Formula: C59 H63 Cl2 F6 Fe P3 Ru
• Calculated formula: C59 H63 Cl2 F6 Fe P3 Ru
• SMILES: [Ru]123456789([c]%10%11[cH]4[cH]9[cH]3[cH]8[c]1%11cccc%10C#C[Fe]13489([P](c%10ccccc%10)(c%10ccccc%10)CC[P]1(c1ccccc1)c1ccccc1)[c]1([c]8([c]9([c]3([c]41C)C)C)C)C)[c]1([c]5([c]7([c]2([c]61C)C)C)C)C.[P](F)(F)(F)(F)(F)[F-].ClCCl
• Title of publication: Stereoelectronic Effects of the Arenophile (η5-Cp*)Ru+in Electron-Rich σ-Arylacetylide Iron Complexes Including Redox-Driven Haptotropic Rearrangement: An Approach toward Readable Binary Molecular Memory Components
• Authors of publication: Shaw-Taberlet, Jennifer A.; Sinbandhit, Sourisak; Roisnel, Thierry; Hamon, Jean-René; Lapinte, Claude
• Journal of publication: Organometallics
• Year of publication: 2006
• Journal volume: 25
• Journal issue: 22
• Pages of publication: 5311
• a: 12.611 ± 0.005 Å
• b: 15.465 ± 0.005 Å
• c: 15.726 ± 0.005 Å
• α: 73.519 ± 0.005°
• β: 79.923 ± 0.005°
• γ: 72.445 ± 0.005°
• Cell volume: 2790.6 ± 1.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0845
• Residual factor for significantly intense reflections: 0.0565
• Weighted residual factors for significantly intense reflections: 0.1669
• Weighted residual factors for all reflections included in the refinement: 0.1941
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No