Information card for entry 7016370

Structure parameters

• Formula: C90 H54 F12 N12 O6 P2 Ru
• Calculated formula: C90 H54 F11 N12 O6 P1.5 Ru
• SMILES: [P](F)(F)(F)(F)(F)[F-].c1ccccc1c1c(c2ccccc2)c2[n](nc1c1ncccc1)[Ru]13([n]4nc(c(c5ccccc5)c(c5ccccc5)c4c4[n]1cccc4)c1ncccc1)([n]1nc(c(c4ccccc4)c(c4ccccc4)c1c1[n]3cccc1)c1ncccc1)[n]1c2cccc1.[P](F)(F)(F)(F)(F)[F-].CC(=O)C.CC(=O)C.CC(=O)C
• Title of publication: Substituted pyridazines as ligands in homoleptic (fac and mer) and heteroleptic Ru(ii) complexes.
• Authors of publication: Cooke, Gareth; O Máille, Gearóid M; Quesada, Roberto; Wang, Longsheng; Varughese, Sunil; Draper, Sylvia M.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2011
• Journal volume: 40
• Journal issue: 32
• Pages of publication: 8206 - 8212
• a: 18.443 ± 0.004 Å
• b: 18.443 ± 0.004 Å
• c: 12.82 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 3776.4 ± 1.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 147
• Hermann-Mauguin space group symbol: P -3
• Hall space group symbol: -P 3
• Residual factor for all reflections: 0.1091
• Residual factor for significantly intense reflections: 0.0625
• Weighted residual factors for significantly intense reflections: 0.1732
• Weighted residual factors for all reflections included in the refinement: 0.1925
• Goodness-of-fit parameter for all reflections included in the refinement: 0.951
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No