Information card for entry 4084492

Structure parameters

• Chemical name: [η^6^-2,6-Di(tert-butyl)-9,10-dimethoxy-4H-cyclopenta[def]triphenylene]- (η^5^-pentamethylcyclopentadienyl)ruthenium(II) hexafluorophosphate
• Formula: C41 H51 Cl4 F6 O2 P Ru
• Calculated formula: C41 H51 Cl4 F6 O2 P Ru
• SMILES: [Ru]123456789([c]%10%11c%12cc(cc%13Cc%14cc(cc([c]5%11[cH]4[c]3(OC)[c]2([cH]1%10)OC)c%14c%12%13)C(C)(C)C)C(C)(C)C)[c]1([c]9([c]8([c]7([c]61C)C)C)C)C.ClCCl.ClCCl.[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: 11.6149 ± 0.0005 Å
• b: 24.122 ± 0.002 Å
• c: 15.6796 ± 0.0007 Å
• α: 90°
• β: 107.781 ± 0.005°
• γ: 90°
• Cell volume: 4183.2 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.075
• Residual factor for significantly intense reflections: 0.0562
• Weighted residual factors for significantly intense reflections: 0.1373
• Weighted residual factors for all reflections included in the refinement: 0.1489
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No