Information card for entry 4076044

Structure parameters

• Formula: C57 H54 Fe N4 O1.18 P2 Ru
• Calculated formula: C57 H54 Fe N4 O1.182 P2 Ru
• SMILES: [Ru]123456(C(=C(C#N)C#N)[C]1(=[C]2(C#N)C#N)[c]12[cH]7[Fe]89%10%11%12%131([cH]7[cH]8[cH]29)[cH]1[cH]%10[cH]%11[cH]%12[cH]%131)([P](c1ccccc1)(c1ccccc1)CC[P](c1ccccc1)c1ccccc1)[c]1(C)[c]3([c]4(C)[c]5([c]61C)C)C.CC(=O)C
• 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: 13.26 ± 0.002 Å
• b: 21.108 ± 0.003 Å
• c: 17.984 ± 0.003 Å
• α: 90°
• β: 104.137 ± 0.002°
• γ: 90°
• Cell volume: 4881.1 ± 1.3 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: 0.081
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for all reflections: 0.069
• Weighted residual factors for all reflections included in the refinement: 0.06
• Goodness-of-fit parameter for all reflections: 0.98
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No