Information card for entry 7016479

Structure parameters

• Formula: C54 H66 Cl2 N4 O14 Ru
• Calculated formula: C54 H66 Cl2 N4 O14 Ru
• SMILES: [Ru]123(Oc4c(cc(cc4N1c1cc(OC)cc(OC)c1)C(C)(C)C)C(C)(C)C)(Oc1c(N3c3cc(OC)cc(OC)c3)cc(cc1C(C)(C)C)C(C)(C)C)[n]1ccccc1c1[n]2cccc1.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-]
• Title of publication: Valence and spin situations in isomeric [(bpy)Ru(Q′)2]n (Q′ = 3,5-di-tert-butyl-N-aryl-1,2-benzoquinonemonoimine). An experimental and DFT analysis
• Authors of publication: Das, Dipanwita; Mondal, Tapan Kumar; Chowdhury, Abhishek Dutta; Weisser, Fritz; Schweinfurth, David; Sarkar, Biprajit; Mobin, Shaikh M.; Urbanos, Francisco A.; Jiménez-Aparicio, Reyes; Lahiri, Goutam Kumar
• Journal of publication: Dalton Transactions
• Year of publication: 2011
• Journal volume: 40
• Journal issue: 33
• Pages of publication: 8377
• a: 24.2408 ± 0.0003 Å
• b: 11.4673 ± 0.0001 Å
• c: 20.0408 ± 0.0002 Å
• α: 90°
• β: 92.359 ± 0.001°
• γ: 90°
• Cell volume: 5566.15 ± 0.1 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0602
• Residual factor for significantly intense reflections: 0.0399
• Weighted residual factors for significantly intense reflections: 0.093
• Weighted residual factors for all reflections included in the refinement: 0.0972
• Goodness-of-fit parameter for all reflections included in the refinement: 0.917
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No