Information card for entry 7028502

Structure parameters

• Formula: C34 H31 Br F6 Ir N6 P
• Calculated formula: C34 H31 Br F6 Ir N6 P
• SMILES: [Ir]123([n]4n(c(cc4C)C)c4ccccc24)([n]2n(c(cc2C)C)c2ccccc32)[N](=Cc2[n]1cccc2)c1ccc(Br)cc1.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Pyridine imines as ligands in luminescent iridium complexes.
• Authors of publication: Davies, David L.; Lelj, Francesco; Lowe, Mark P.; Ryder, Karl S.; Singh, Kuldip; Singh, Shalini
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 10
• Pages of publication: 4026 - 4039
• a: 8.7123 ± 0.0017 Å
• b: 20.055 ± 0.004 Å
• c: 18.908 ± 0.004 Å
• α: 90°
• β: 92.52 ± 0.004°
• γ: 90°
• Cell volume: 3300.5 ± 1.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• 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: 0.0969
• Residual factor for significantly intense reflections: 0.0497
• Weighted residual factors for significantly intense reflections: 0.0687
• Weighted residual factors for all reflections included in the refinement: 0.0793
• Goodness-of-fit parameter for all reflections included in the refinement: 0.79
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No