Information card for entry 4105043

Structure parameters

• Formula: C43 H53 Cl2 F6 N4 Ni P Ru
• Calculated formula: C43 H53 Cl2 F6 N4 Ni P Ru
• SMILES: [Ru]12345678([n]9%10[Ni]%11%12[n]%13c%14[c]4%10[c]3([c]2([c]19C=Cc1n%12c(c2[n]%11c(=CC=c%13c(c%14C)CC)c(c2C)CC)c(c1CC)C)CC)C)[c]1([c]8([c]7([c]6([c]51C)C)C)C)C.[P](F)(F)(F)(F)(F)[F-].ClCCl
• 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: 10.214 ± 0.0002 Å
• b: 12.587 ± 0.0003 Å
• c: 17.542 ± 0.0004 Å
• α: 73.766 ± 0.001°
• β: 78.165 ± 0.001°
• γ: 82.81 ± 0.001°
• Cell volume: 2113.78 ± 0.08 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: 0.0929
• Residual factor for significantly intense reflections: 0.0545
• Weighted residual factors for significantly intense reflections: 0.0988
• Weighted residual factors for all reflections included in the refinement: 0.1103
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No