Information card for entry 4105042

Structure parameters

• Formula: C43 H53 Cl2 Cu F6 N4 P Ru
• Calculated formula: C43 H51 Cl2 Cu F6 N4 P Ru
• SMILES: [Ru]12345678([n]9%10[Cu]%11%12[n]%13c%14c(c(c%13[c]19[c]2([c]3([c]4%10C=Cc1n%11c(c2[n]%12c(c(c2C)CC)=CC=%14)c(c1CC)C)CC)C)C)CC)[c]1([c]8([c]7([c]6([c]51C)C)C)C)C.[P](F)(F)(F)(F)(F)[F-].C(Cl)Cl
• Title of publication: Metalloporphycenes: Synthesis and Characterization of (Pentamethylcyclopentadienyl)ruthenium Sitting-Atop and π-Complexes
• Authors of publication: Luciano Cuesta; Elizabeth Karnas; Vincent M. Lynch; Ping Chen; Jing Shen; Karl M. Kadish; Kei Ohkubo; Shunichi Fukuzumi; Jonathan L. Sessler
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 13538 - 13547
• a: 10.2466 ± 0.0007 Å
• b: 12.5796 ± 0.001 Å
• c: 17.5498 ± 0.0015 Å
• α: 73.99 ± 0.003°
• β: 77.861 ± 0.003°
• γ: 82.878 ± 0.003°
• Cell volume: 2120.5 ± 0.3 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1099
• Residual factor for significantly intense reflections: 0.0565
• Weighted residual factors for significantly intense reflections: 0.0987
• Weighted residual factors for all reflections included in the refinement: 0.1178
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No