Information card for entry 4084494

Structure parameters

• Chemical name: [η^6^-9,10-dimethoxy-4H-cyclopenta[def]triphenylene]- [η^5^-(hydroxymethyl)tetraamethylcyclopentadienyl]ruthenium(II) hexafluorophosphate
• Formula: C34 H37 F6 O4 P Ru
• Calculated formula: C34 H37 F6 O4 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]9([c]8([c]7([c]61C)CO)C)C)C.[P](F)(F)(F)(F)(F)[F-].O=C(C)C
• 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: 9.8304 ± 0.0004 Å
• b: 11.139 ± 0.0004 Å
• c: 14.5873 ± 0.0005 Å
• α: 88.506 ± 0.003°
• β: 87.78 ± 0.003°
• γ: 73.274 ± 0.004°
• Cell volume: 1528.41 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0414
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for significantly intense reflections: 0.0984
• Weighted residual factors for all reflections included in the refinement: 0.1015
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No