Information card for entry 4076042

Structure parameters

• Formula: C50 H40 Cl2 Fe N4 P2 Ru
• Calculated formula: C50 H40 Cl2 Fe N4 P2 Ru
• SMILES: [Ru]12345([P](c6ccccc6)(c6ccccc6)CC[P]1(c1ccccc1)c1ccccc1)(C(=C(C#N)C#N)C(=C(C#N)C#N)[c]16[cH]7[Fe]89%10%11%12%131([cH]6[cH]8[cH]79)[cH]1[cH]%13[cH]%12[cH]%11[cH]%101)[cH]1[cH]2[cH]3[cH]4[cH]51.C(Cl)Cl
• 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: 8.9587 ± 0.0006 Å
• b: 19.281 ± 0.001 Å
• c: 25.191 ± 0.002 Å
• α: 90°
• β: 96.774 ± 0.002°
• γ: 90°
• Cell volume: 4320.9 ± 0.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• 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: 0.073
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for all reflections: 0.075
• Weighted residual factors for all reflections included in the refinement: 0.067
• Goodness-of-fit parameter for all reflections: 1.02
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No