Information card for entry 2238656

Structure parameters

• Chemical name: Tris[4-(dimethylamino)pyridine][tris(pyrazol-1-yl)methane]ruthenium(II) bis(hexafluoridophosphate) diethyl ether monosolvate
• Formula: C35 H50 F12 N12 O P2 Ru
• Calculated formula: C35 H50 F12 N12 O P2 Ru
• SMILES: c1cc(cc[n]1[Ru]12([n]3ccc(cc3)N(C)C)([n]3ccc(cc3)N(C)C)[n]3cccn3C(n3ccc[n]13)n1ccc[n]21)N(C)C.CCOCC.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Tris[4-(dimethylamino)pyridine][tris(pyrazol-1-yl)methane]ruthenium(II) bis(hexafluoridophosphate) diethyl ether monosolvate
• Authors of publication: Coe, Benjamin J.; Raftery, James; Rusanova, Daniela
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 10
• Pages of publication: m549 - m550
• a: 12.1005 ± 0.0009 Å
• b: 12.5711 ± 0.0009 Å
• c: 15.7032 ± 0.0011 Å
• α: 80.047 ± 0.001°
• β: 75.377 ± 0.001°
• γ: 71.449 ± 0.001°
• Cell volume: 2180.1 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0799
• Residual factor for significantly intense reflections: 0.0574
• Weighted residual factors for significantly intense reflections: 0.1039
• Weighted residual factors for all reflections included in the refinement: 0.1135
• Goodness-of-fit parameter for all reflections included in the refinement: 0.945
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No