Information card for entry 4074358

Structure parameters

• Formula: C128 H138 F12 Fe2 O3 P6 Ru2
• Calculated formula: C128 H138 F12 Fe2 O3 P6 Ru2
• SMILES: [Ru]123456789([c]%10([cH]9[cH]3[cH]5[c]32cccc[c]1%103)C#C[Fe]12359([P](c%10ccccc%10)(CC[P]1(c1ccccc1)c1ccccc1)c1ccccc1)[c]1([c]3([c]2(C)[c]9([c]51C)C)C)C)[c]1([c]7([c]6([c]4([c]81C)C)C)C)C.[P](F)(F)(F)(F)(F)[F-].O1CCCC1.C1CCOC1
• 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: 16.716 ± 0.002 Å
• b: 17.619 ± 0.003 Å
• c: 23.037 ± 0.004 Å
• α: 75.913 ± 0.014°
• β: 71.718 ± 0.013°
• γ: 62.844 ± 0.011°
• Cell volume: 5691.7 ± 1.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0962
• Residual factor for significantly intense reflections: 0.0568
• Weighted residual factors for significantly intense reflections: 0.1332
• Weighted residual factors for all reflections included in the refinement: 0.1522
• 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