Information card for entry 2238745

Structure parameters

• Chemical name: [1,1'-Bis(diphenylphosphanyl)cobaltocenium-κ^2^<i>P</i>,<i>P</i>'](η^5^-cyclopentadienyl){2-[4-(4-ethynylphenyl)phenyl]ethynyl-κ<i>C</i>}ruthenium(II) hexafluoridophosphate
• Formula: C55 H42 Co F6 P3 Ru
• Calculated formula: C55 H42 Co F6 P3 Ru
• SMILES: [Ru]12345([P]([c]67[cH]8[Co]9%10%11%12%13%146([cH]7[cH]9[cH]8%10)[c]6([cH]%11[cH]%12[cH]%13[cH]%146)[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)([cH]1[cH]2[cH]3[cH]4[cH]51)C#Cc1ccc(cc1)c1ccc(cc1)C#C.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: [1,1'-Bis(diphenylphosphanyl)cobaltocenium-κ^2^<i>P</i>,<i>P</i>'](η^5^-cyclopentadienyl){2-[4-(4-ethynylphenyl)phenyl]ethynyl-κ<i>C</i>}ruthenium(II) hexafluoridophosphate
• Authors of publication: Zeng, Ling-Zhen; Wu, Yun-Ying; Tian, Guang-Xuan; Li, Zhen
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 11
• Pages of publication: m607
• a: 14.481 ± 0.005 Å
• b: 22.052 ± 0.007 Å
• c: 14.482 ± 0.005 Å
• α: 90°
• β: 92.937 ± 0.002°
• γ: 90°
• Cell volume: 4619 ± 3 ų
• Cell temperature: 292 ± 2 K
• Ambient diffraction temperature: 292 ± 2 K
• Number of distinct elements: 6
• 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: 0.0948
• Residual factor for significantly intense reflections: 0.057
• Weighted residual factors for significantly intense reflections: 0.1305
• Weighted residual factors for all reflections included in the refinement: 0.1404
• Goodness-of-fit parameter for all reflections included in the refinement: 0.968
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No