Information card for entry 2206567

Structure parameters

• Chemical name: (Acetonitrile-κN){1,2-bis[bis(pentafluorophenyl)phosphino]ethane- κ^2^P,P}(η^5^-pentamethylcyclopentadienyl)ruthenium(II) hexafluorophosphate
• Formula: C38 H22 F26 N P3 Ru
• Calculated formula: C38 H22 F26 N P3 Ru
• SMILES: [Ru]12345([c]6([c]1([c]2([c]3([c]46C)C)C)C)C)([P](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)CC[P]5(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F)[N]#CC.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: (Acetonitrile-κ<i>N</i>){1,2-bis[bis(pentafluorophenyl)phosphino]ethane-κ^2^<i>P</i>,<i>P</i>}(η^5^-pentamethylcyclopentadienyl)ruthenium(II) hexafluorophosphate
• Authors of publication: Bellabarba, Ronan M.; Nieuwenhuyzen, Mark; Saunders, Graham C.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 8
• Pages of publication: m1588 - m1589
• a: 12.538 ± 0.0009 Å
• b: 10.6157 ± 0.0008 Å
• c: 31.76 ± 0.002 Å
• α: 90°
• β: 98.062 ± 0.002°
• γ: 90°
• Cell volume: 4185.5 ± 0.5 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 6
• 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: 0.0975
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for significantly intense reflections: 0.0905
• Weighted residual factors for all reflections included in the refinement: 0.1091
• Goodness-of-fit parameter for all reflections included in the refinement: 0.936
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes