Information card for entry 7016478

Structure parameters

• Formula: C54 H66 N4 O6 Ru
• Calculated formula: C54 H66 N4 O6 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
• 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: 10.1872 ± 0.0003 Å
• b: 15.1077 ± 0.0005 Å
• c: 17.296 ± 0.0004 Å
• α: 78.698 ± 0.002°
• β: 82.659 ± 0.002°
• γ: 71.615 ± 0.003°
• Cell volume: 2470.86 ± 0.13 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0586
• Residual factor for significantly intense reflections: 0.0468
• Weighted residual factors for significantly intense reflections: 0.1118
• Weighted residual factors for all reflections included in the refinement: 0.1155
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No