Information card for entry 7028503

Structure parameters

• Formula: C31 H25 Br Cl2 F6 Ir N6 P
• Calculated formula: C30 H23 Br F6 Ir N6 P
• SMILES: [Ir]123([n]4n(ccc4)c4ccccc24)([n]2n(ccc2)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: 12.112 ± 0.002 Å
• b: 17.706 ± 0.003 Å
• c: 16.566 ± 0.003 Å
• α: 90°
• β: 106.849 ± 0.003°
• γ: 90°
• Cell volume: 3400.2 ± 1 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0433
• Residual factor for significantly intense reflections: 0.0331
• Weighted residual factors for significantly intense reflections: 0.0668
• Weighted residual factors for all reflections included in the refinement: 0.0691
• Goodness-of-fit parameter for all reflections included in the refinement: 0.95
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No