Information card for entry 4311758

Structure parameters

• Chemical name: Iridium(III) N,C2,N'-(4,6-dimethyl-1,3-dipyridyl-benzene) N,N',N"-(4'-(4-tolyl)-2,2':6',2''-terpyridine) tris-hexafluorophosphate salt
• Formula: C43 H38 F12 Ir N5 O P2
• Calculated formula: C43 H38 F12 Ir N5 O P2
• SMILES: [Ir]1234([n]5ccccc5c5[n]1c(cc(c5)c1ccc(cc1)C)c1[n]2cccc1)[n]1ccccc1c1c3c(c(cc1C)C)c1[n]4cccc1.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].C(=O)(C)C
• Title of publication: Synthesis and Luminescence of a Charge-Neutral, Cyclometalated Iridium(III) Complex Containing N^C^N- and C^N^C-Coordinating Terdentate Ligands
• Authors of publication: Andrew J. Wilkinson; Andrés E. Goeta; Clive E. Foster; J. A. Gareth Williams
• Journal of publication: Inorganic Chemistry
• Year of publication: 2004
• Journal volume: 43
• Pages of publication: 6513 - 6515
• a: 12.7455 ± 0.0002 Å
• b: 19.0106 ± 0.0003 Å
• c: 33.941 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8223.9 ± 0.2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 7
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0619
• Residual factor for significantly intense reflections: 0.0372
• Weighted residual factors for significantly intense reflections: 0.0805
• Weighted residual factors for all reflections included in the refinement: 0.0905
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No