Information card for entry 4076039

Structure parameters

• Formula: C94 H102 Fe O2 P4 Ru2
• Calculated formula: C94 H102 Fe O2 P4 Ru2
• SMILES: [P]1([Ru]2345([P](CC1)(c1ccccc1)c1ccccc1)([c]1([c]4([c]5([c]3([c]21C)C)C)C)C)C#C[c]12[cH]3[Fe]4567891([c]1([cH]4[cH]5[cH]7[cH]91)C#C[Ru]14579([P](CC[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)[c]1([c]4([c]5([c]7([c]91C)C)C)C)C)[cH]3[cH]6[cH]28)(c1ccccc1)c1ccccc1.C1OCCC1.C1CCCO1
• Title of publication: Syntheses, Structures, Some Reactions, and Electrochemical Oxidation of Ferrocenylethynyl Complexes of Iron, Ruthenium, and Osmium
• Authors of publication: Bruce, Michael I.; Low, Paul J.; Hartl, František; Humphrey, Paul A.; de Montigny, Frédéric; Jevric, Martyn; Lapinte, Claude; Perkins, Gary J.; Roberts, Rachel L.; Skelton, Brian W.; White, Allan H.
• Journal of publication: Organometallics
• Year of publication: 2005
• Journal volume: 24
• Journal issue: 22
• Pages of publication: 5241
• a: 11.727 ± 0.001 Å
• b: 12.127 ± 0.001 Å
• c: 15.625 ± 0.001 Å
• α: 107.713 ± 0.002°
• β: 111.541 ± 0.002°
• γ: 90.528 ± 0.002°
• Cell volume: 1950.5 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.082
• Residual factor for significantly intense reflections: 0.057
• Weighted residual factors for all reflections: 0.08
• Weighted residual factors for all reflections included in the refinement: 0.073
• Goodness-of-fit parameter for all reflections: 1.054
• Goodness-of-fit parameter for all reflections included in the refinement: 1.109
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No