Information card for entry 7028918

Structure parameters

• Formula: C48 H52 Cl2 N10 O8 Ru
• Calculated formula: C48 H52 Cl2 N10 O8 Ru
• SMILES: [Ru]123([n]4nn(cc4c4[n]1nn(c1c(C(C)C)cccc1C(C)C)c4)c1c(C(C)C)cccc1C(C)C)([n]1c(c4[n]3cccc4)cccc1)[n]1ccccc1c1[n]2cccc1.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-]
• Title of publication: The redox series [Ru(bpy)2(L)](n), n = +3, +2, +1, 0, with L = bipyridine, "click" derived pyridyl-triazole or bis-triazole: a combined structural, electrochemical, spectroelectrochemical and DFT investigation.
• Authors of publication: Hohloch, Stephan; Schweinfurth, David; Sommer, Michael G.; Weisser, Fritz; Deibel, Naina; Ehret, Fabian; Sarkar, Biprajit
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 11
• Pages of publication: 4437 - 4450
• a: 18.5069 ± 0.0012 Å
• b: 15.2755 ± 0.0011 Å
• c: 19.3531 ± 0.0013 Å
• α: 90°
• β: 116.969 ± 0.004°
• γ: 90°
• Cell volume: 4876.2 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0777
• Residual factor for significantly intense reflections: 0.0464
• Weighted residual factors for significantly intense reflections: 0.1087
• Weighted residual factors for all reflections included in the refinement: 0.1228
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No