Information card for entry 7036902

Structure parameters

• Formula: C28 H34 Cl2 F6 Ir N6 O6 P
• Calculated formula: C28 H34 Cl2 F6 Ir N6 O6 P
• SMILES: c1cccc2c3cc[n+](cc3[Ir]3(c4c(c5cccc[n]35)cc[n+](c4)C)(Cl)(Cl)[n]12)C.CN(=O)=O.CN(=O)=O.[P](F)(F)(F)(F)(F)[F-].C1OCCOC1
• Title of publication: Cyclometalated Ir(iii) complexes of deprotonated N-methylbipyridinium ligands: effects of quaternised N centre position on luminescence.
• Authors of publication: Coe, Benjamin J.; Helliwell, Madeleine; Raftery, James; Sánchez, Sergio; Peers, Martyn K.; Scrutton, Nigel S.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 47
• Pages of publication: 20392 - 20405
• a: 13.8628 ± 0.0007 Å
• b: 11.1945 ± 0.0006 Å
• c: 22.7606 ± 0.0011 Å
• α: 90°
• β: 94.945 ± 0.002°
• γ: 90°
• Cell volume: 3519 ± 0.3 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0621
• Residual factor for significantly intense reflections: 0.0595
• Weighted residual factors for significantly intense reflections: 0.1665
• Weighted residual factors for all reflections included in the refinement: 0.1703
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No