Information card for entry 7036903

Structure parameters

• Formula: C25 H26 Cl F12 Ir N6 O2 P2
• Calculated formula: C25 H26 Cl F12 Ir N6 O2 P2
• SMILES: c1cccc2c3c(ccc[n+]3C)[Ir]3([n]12)([n]1ccccc1c1[n+](cccc31)C)([N]#CC)Cl.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].N(=O)(=O)C
• 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: 8.9237 ± 0.0012 Å
• b: 12.9355 ± 0.0018 Å
• c: 15.352 ± 0.002 Å
• α: 72.425 ± 0.002°
• β: 82.518 ± 0.003°
• γ: 72.619 ± 0.002°
• Cell volume: 1610.7 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0352
• Residual factor for significantly intense reflections: 0.0331
• Weighted residual factors for significantly intense reflections: 0.0844
• Weighted residual factors for all reflections included in the refinement: 0.0857
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No