Information card for entry 2216245

Structure parameters

• Chemical name: (4,4'-Dimethyl-2,2'-bipyridine-κ^2^N,N')bis[2-(2-pyridyl)phenyl- κ^2^N,C]iridium(III) hexafluoridophosphate
• Formula: C34 H28 F6 Ir N4 P
• Calculated formula: C34 H28 F6 Ir N4 P
• SMILES: Cc1cc[n]2c(c1)c1cc(C)cc[n]1[Ir]132(c2ccccc2c2cccc[n]32)c2c(c3cccc[n]13)cccc2.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: (4,4'-Dimethyl-2,2'-bipyridine-κ^2^<i>N</i>,<i>N</i>')bis[2-(2-pyridyl)phenyl-κ^2^<i>N</i>,<i>C</i>^1^]iridium(III) hexafluoridophosphate
• Authors of publication: Li-Ping Han; Bin Li; Jun Ying
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 12
• Pages of publication: m3133 - m3133
• a: 12.502 ± 0.0009 Å
• b: 13.049 ± 0.0009 Å
• c: 19.198 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3131.9 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0299
• Residual factor for significantly intense reflections: 0.0277
• Weighted residual factors for significantly intense reflections: 0.0665
• Weighted residual factors for all reflections included in the refinement: 0.0672
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes