Information card for entry 7017859

Structure parameters

• Formula: C43 H40 F12 Ir N7 O2 P2 S2
• Calculated formula: C43 H40 F12 Ir N7 O2 P2 S2
• SMILES: [Ir]1234([n]5c(sc6ccccc56)c5c4c(c4sc6c([n]14)cccc6)c(C)cc5C)[n]1c(c4[n]2cccc4)cccc1c1[n]3cccc1.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].O=CN(C)C.O=CN(C)C
• Title of publication: Luminescent Ir(III) complexes containing benzothiazole-based tridentate ligands: synthesis, characterization, and application to organic light-emitting diodes.
• Authors of publication: Kuwabara, Junpei; Namekawa, Tomomi; Haga, Masa-aki; Kanbara, Takaki
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 1
• Pages of publication: 44 - 46
• a: 8.8979 ± 0.0003 Å
• b: 14.1372 ± 0.0005 Å
• c: 19.0729 ± 0.0006 Å
• α: 97.1587 ± 0.0012°
• β: 90.6934 ± 0.0011°
• γ: 110.367 ± 0.0012°
• Cell volume: 2227.7 ± 0.13 ų
• Cell temperature: 88 K
• Ambient diffraction temperature: 88 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 significantly intense reflections: 0.0404
• Weighted residual factors for all reflections included in the refinement: 0.0969
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No