Information card for entry 4084493

Structure parameters

• Chemical name: [η^6^-9,10-dimethoxy-4H-cyclopenta[def]triphenylene]- (η^5^-pentamethylcyclopentadienyl)ruthenium(II) hexafluorophosphate
• Formula: C31 H31 F6 O2 P Ru
• Calculated formula: C31 H31 F6 O2 P Ru
• SMILES: [Ru]123456789([cH]%10[cH]1[cH]2[c]13Cc2cccc3c%11cc(OC)c(OC)cc%11[c]4%10[c]51c23)[c]1([c]6([c]7([c]8([c]91C)C)C)C)C.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Site Selectivity of [RuCp*]+Complexation in Cyclopenta[def]triphenylenes
• Authors of publication: Hoggard, Bryce R.; Larsen, Christopher B.; Lucas, Nigel T.
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 21
• Pages of publication: 6200
• a: 8.9764 ± 0.0001 Å
• b: 13.6695 ± 0.0003 Å
• c: 22.4179 ± 0.0004 Å
• α: 90°
• β: 97.56 ± 0.002°
• γ: 90°
• Cell volume: 2726.83 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0269
• Residual factor for significantly intense reflections: 0.0253
• Weighted residual factors for significantly intense reflections: 0.0658
• Weighted residual factors for all reflections included in the refinement: 0.0668
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No