Information card for entry 4076045

Structure parameters

• Formula: C72 H48 Fe N8 P2 Ru2
• Calculated formula: C72 H48 Fe N8 P2 Ru2
• SMILES: C(=C1[Ru]23456([C]1(=[C]2(C#N)C#N)[c]12[Fe]789%10%11%12%13([cH]1[cH]7[cH]8[cH]29)[c]1([C]27[C]([Ru]89%14%157([C]=2(C#N)C#N)([P](c2ccccc2)(c2ccccc2)c2ccccc2)[cH]2[cH]8[cH]9[cH]%14[cH]%152)=C(C#N)C#N)[cH]%10[cH]%11[cH]%12[cH]%131)([P](c1ccccc1)(c1ccccc1)c1ccccc1)[cH]1[cH]3[cH]4[cH]5[cH]61)(C#N)C#N
• 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: 15.657 ± 0.003 Å
• b: 14.345 ± 0.003 Å
• c: 27.231 ± 0.005 Å
• α: 90°
• β: 98.409 ± 0.003°
• γ: 90°
• Cell volume: 6050 ± 2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.119
• Residual factor for significantly intense reflections: 0.08
• Weighted residual factors for all reflections: 0.123
• Weighted residual factors for all reflections included in the refinement: 0.107
• Goodness-of-fit parameter for all reflections: 1.171
• Goodness-of-fit parameter for all reflections included in the refinement: 1.22
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No