Information card for entry 4076041

Structure parameters

• Formula: C41.725 H30.45 Cl1.45 Fe N4 P Ru
• Calculated formula: C41.728 H30.456 Cl1.456 Fe N4 P Ru
• SMILES: [Ru]123456(C(=C(C#N)C#N)[C]1([c]17[Fe]89%10%11%12%13%14([cH]1[cH]8[cH]9[cH]7%10)[cH]1[cH]%14[cH]%13[cH]%12[cH]%111)=[C]2(C#N)C#N)([P](c1ccccc1)(c1ccccc1)c1ccccc1)[cH]1[cH]6[cH]5[cH]4[cH]31.ClCCl
• 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: 16.317 ± 0.001 Å
• b: 10.271 ± 0.0008 Å
• c: 21.581 ± 0.002 Å
• α: 90°
• β: 101.885 ± 0.002°
• γ: 90°
• Cell volume: 3539.3 ± 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.062
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for all reflections: 0.06
• Weighted residual factors for all reflections included in the refinement: 0.054
• Goodness-of-fit parameter for all reflections: 1.036
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No