Information card for entry 2020017

Structure parameters

• Chemical name: [1,1'''-Bis(pyrimidin-2-yl)-4,4':2',2'':4'',4'''-quaterpyridine-1,1'''-diium-κ^2^<i>N</i>^1'^,<i>N</i>^1''^]bis[2-(pyridin-2-yl)phenyl-κ^2^<i>N</i>,<i>C</i>^1^]iridium(III) tris(hexafluoridophosphate) acetonitrile trisolvate
• Formula: C56 H45 F18 Ir N13 P3
• Calculated formula: C56 H45 F18 Ir N13 P3
• SMILES: c12cc(cc[n]2[Ir]23(c4c(c5cccc[n]25)cccc4)(c2c(c4cccc[n]34)cccc2)[n]2c1cc(cc2)c1cc[n+](cc1)c1ncccn1)c1cc[n+](cc1)c1ncccn1.CC#N.CC#N.CC#N.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Crystal structure of [1,1′′′-bis(pyrimidin-2-yl)-4,4′:2′,2′′:4′′,4′′′-quaterpyridine-1,1′′′-diium-κ2N1′,N1′′]bis[2-(pyridin-2-yl)phenyl-κ2N,C1]iridium(III) tris(hexafluoridophosphate) acetonitrile trisolvate
• Authors of publication: Coe, Benjamin J.; Peers, Martyn K.; Raftery, James; Scrutton, Nigel S.
• Journal of publication: Acta Crystallographica Section E Crystallographic Communications
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 8
• Pages of publication: 879
• a: 22.2647 ± 0.0016 Å
• b: 14.6139 ± 0.0011 Å
• c: 18.6288 ± 0.0014 Å
• α: 90°
• β: 102.447 ± 0.001°
• γ: 90°
• Cell volume: 5918.9 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.052
• Residual factor for significantly intense reflections: 0.0407
• Weighted residual factors for significantly intense reflections: 0.0891
• Weighted residual factors for all reflections included in the refinement: 0.0926
• Goodness-of-fit parameter for all reflections included in the refinement: 0.998
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes