Information card for entry 4328691

Structure parameters

• Formula: C31 H25 Cl5 F2 Ir N3
• Calculated formula: C31 H25 Cl5 F2 Ir N3
• SMILES: c12c3c(cc(c1c1cccc[n]1[Ir]12(c2cc(cc(c2c2cccc[n]12)F)F)([n]1c3cccc1)Cl)C)C.C(Cl)Cl.C(Cl)Cl
• Title of publication: Luminescent Iridium(III) Complexes with N^C^N-Coordinated Terdentate Ligands: Dual Tuning of the Emission Energy and Application to Organic Light-Emitting Devices
• Authors of publication: Pierpaolo Brulatti; Richard J. Gildea; Judith A. K. Howard; Valeria Fattori; Massimo Cocchi; J. A. Gareth Williams
• Journal of publication: Inorganic Chemistry
• Year of publication: 2012
• Journal volume: 51
• Pages of publication: 3813 - 3826
• a: 9.099 ± 0.0007 Å
• b: 11.7466 ± 0.0009 Å
• c: 15.0771 ± 0.0012 Å
• α: 102.711 ± 0.001°
• β: 93.462 ± 0.001°
• γ: 102.191 ± 0.001°
• Cell volume: 1526.9 ± 0.2 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.065327
• Residual factor for significantly intense reflections: 0.044354
• Weighted residual factors for all reflections included in the refinement: 0.112104
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02195
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No