Information card for entry 7220463

Structure parameters

• Formula: C36 H28 F6 Ir N6 O4 P S2
• Calculated formula: C36 H28 F6 Ir N6 O4 P S2
• SMILES: [Ir]123([n]4ccccc4n4[n]1c(cc4C)C)([n]1ccccc1c1cc(ccc21)S(=O)(=O)C)[n]1ccccc1c1cc(ccc31)S(=O)(=O)C.[P](F)(F)(F)(F)(F)[F-].N#CC
• Title of publication: Colour tuning by the ring roundabout: [Ir(C^N)2(N^N)]+emitters with sulfonyl-substituted cyclometallating ligands
• Authors of publication: Ertl, Cathrin D.; Cerdá, Jesús; Junquera-Hernández, José M.; Pertegás, Antonio; Bolink, Henk J.; Constable, Edwin C.; Neuburger, Markus; Ortí, Enrique; Housecroft, Catherine E.
• Journal of publication: RSC Adv.
• Year of publication: 2015
• Journal volume: 5
• Journal issue: 53
• Pages of publication: 42815
• a: 25.335 ± 0.003 Å
• b: 12.8383 ± 0.0013 Å
• c: 24.821 ± 0.003 Å
• α: 90°
• β: 109.755 ± 0.004°
• γ: 90°
• Cell volume: 7598.1 ± 1.5 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 8
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0251
• Residual factor for significantly intense reflections: 0.0239
• Weighted residual factors for all reflections: 0.0282
• Weighted residual factors for significantly intense reflections: 0.0257
• Weighted residual factors for all reflections included in the refinement: 0.0248
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0886
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No