Information card for entry 4300882

Structure parameters

• Formula: C72 H78 Cl6 F6 Ir2 N8 O6 S2
• Calculated formula: C72 H78 Cl6 F6 Ir2 N8 O6 S2
• SMILES: [Ir]12([n]3ccccc3c3ccc(cc13)C)([n]1ccccc1c1ccc(cc21)C)(C#[N]C(C)(C)C)C#[N]C(C)(C)C.ClC(Cl)Cl.S(=O)(=O)([O-])C(F)(F)F
• Title of publication: Synthetic Control of Excited-State Properties in Cyclometalated Ir(III) Complexes Using Ancillary Ligands
• Authors of publication: Jian Li; Peter I. Djurovich; Bert D. Alleyne; Muhammed Yousufuddin; Nam N. Ho; J. Christopher Thomas; Jonas C. Peters; Robert Bau; Mark E. Thompson
• Journal of publication: Inorganic Chemistry
• Year of publication: 2005
• Journal volume: 44
• Pages of publication: 1713 - 1727
• a: 13.262 ± 0.003 Å
• b: 13.655 ± 0.003 Å
• c: 22.981 ± 0.005 Å
• α: 81.376 ± 0.004°
• β: 89.894 ± 0.004°
• γ: 89.963 ± 0.003°
• Cell volume: 4114.6 ± 1.6 ų
• Cell temperature: 143 ± 2 K
• Ambient diffraction temperature: 143 ± 2 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 all reflections: 0.0649
• Residual factor for significantly intense reflections: 0.0473
• Weighted residual factors for significantly intense reflections: 0.117
• Weighted residual factors for all reflections included in the refinement: 0.1262
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No