Information card for entry 4082932

Structure parameters

• Formula: C57 H72.8 F18 Fe O8.4 P3 Ru3
• Calculated formula: C57 H72 F18 Fe O8.4 P3 Ru3
• SMILES: [Ru]123456789%10([c]%11([c]4([c]3([c]2([c]1%11C)C)C)C)C)[c]12[cH]%10[cH]9[cH]8[cH]7[cH]6[c]52O[Fe]23(O1)(O[c]14[c]5([Ru]6789%10%11%12%131([c]1([c]6([c]7([c]8([c]91C)C)C)C)C)[cH]5[cH]%10[cH]%11[cH]%12[cH]4%13)O2)O[c]12[c]4([Ru]56789%10%11%121([c]1([c]5([c]6([c]7([c]81C)C)C)C)C)[cH]4[cH]9[cH]%11[cH]%10[cH]2%12)O3.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].O=C(C)C.O=C(C)C.O
• Title of publication: π-Complexes of Tropolone and Its N-Derivatives: Ambidentate [O,O]/[N,O]/[N,N]-Cycloheptatrienyl Pentamethylcyclopentadienyl Ruthenium Sandwich Complexes
• Authors of publication: Pittracher, Michael; Frisch, Ulla; Kopacka, Holger; Wurst, Klaus; Müller, Thomas; Oehninger, Luciano; Ott, Ingo; Wuttke, Evelyn; Scheerer, Stefan; Winter, Rainer F.; Bildstein, Benno
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 7
• Pages of publication: 1630
• a: 12.0703 ± 0.0002 Å
• b: 15.0176 ± 0.0003 Å
• c: 36.7365 ± 0.0007 Å
• α: 90°
• β: 96.819 ± 0.001°
• γ: 90°
• Cell volume: 6612 ± 0.2 ų
• Cell temperature: 233 ± 2 K
• Ambient diffraction temperature: 233 ± 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: 0.0597
• Residual factor for significantly intense reflections: 0.0468
• Weighted residual factors for significantly intense reflections: 0.1218
• Weighted residual factors for all reflections included in the refinement: 0.1286
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No