Information card for entry 4072577

Structure parameters

• Chemical name: [Ru6(C6Me6)6(3-tpt)2Cl6][O3SCF3]6
• Formula: C114 H132 Cl6 F18 N12 O18 Ru6 S6
• Calculated formula: C112 H132 Cl6 F12 N12 O12 Ru6 S4
• SMILES: c1ccc2c[n]1[Ru]134567([c]8([c]1([c]3([c]4([c]5([c]68C)C)C)C)C)C)[Cl][Ru]13456([c]8([c]6([c]5([c]4([c]3([c]18C)C)C)C)C)C)([Cl]7)[n]1cccc(c1)c1nc3c4c[n](ccc4)[Ru]456789([c]%10([c]8([c]7([c]6([c]5([c]4%10C)C)C)C)C)C)[Cl][Ru]45678([c]%10([c]4([c]5([c]6([c]7([c]8%10C)C)C)C)C)C)([Cl]9)[n]4cccc(c5nc2nc(c2c[n](ccc2)[Ru]26789%10([c]%11([c]2([c]6([c]7([c]8([c]9%11C)C)C)C)C)C)[Cl][Ru]26789([c]%11([c]2([c]6([c]7([c]8([c]9%11C)C)C)C)C)C)([Cl]%10)[n]2cccc(c(n3)n1)c2)n5)c4.C(F)(F)(F)S(=O)(=O)[O-].C(F)(F)(F)S(=O)(=O)[O-].C(F)(F)(F)S(=O)(=O)[O-].C(F)(F)(F)S(=O)(=O)[O-]
• Title of publication: Self-Assembled Chloro-Bridged (Arene)ruthenium Metallo-Prisms: Synthesis and Molecular Structure of Cationic Complexes of the Type [Ru6(η6-arene)6(μ3-tpt-κN)2(μ-Cl)6]6+(tpt = 2,4,6-tris(pyridinyl)-1,3,5-triazine)
• Authors of publication: Govindaswamy, Padavattan; Süss-Fink, Georg; Therrien, Bruno
• Journal of publication: Organometallics
• Year of publication: 2007
• Journal volume: 26
• Journal issue: 4
• Pages of publication: 915
• a: 13.1582 ± 0.0007 Å
• b: 32.575 ± 0.0017 Å
• c: 33.7963 ± 0.0014 Å
• α: 90°
• β: 97.394 ± 0.004°
• γ: 90°
• Cell volume: 14365.6 ± 1.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 8
• 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: 0.1284
• Residual factor for significantly intense reflections: 0.0584
• Weighted residual factors for significantly intense reflections: 0.1127
• Weighted residual factors for all reflections included in the refinement: 0.1346
• Goodness-of-fit parameter for all reflections included in the refinement: 0.911
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No