Information card for entry 4345842

Structure parameters

• Formula: C46 H57 Cl5 Ir N3
• Calculated formula: C46 H57 Cl5 Ir N3
• SMILES: [Ir]123(Cl)([n]4c(cccc4)C(c4c2cc(cc4)C(C)(C)C)c2c3cc(cc2)C(C)(C)C)[n]2c(cc(cc2)C(C)(C)C)c2[n]1ccc(c2)C(C)(C)C.ClCCl.ClCCl
• Title of publication: An Unprecedented Family of Luminescent Iridium(III) Complexes Bearing a Six-Membered Chelated Tridentate C^N^C Ligand.
• Authors of publication: Hierlinger, Claus; Roisnel, Thierry; Cordes, David B.; Slawin, Alexandra M. Z.; Jacquemin, Denis; Guerchais, Véronique; Zysman-Colman, Eli
• Journal of publication: Inorganic chemistry
• Year of publication: 2017
• Journal volume: 56
• Journal issue: 9
• Pages of publication: 5182 - 5188
• a: 16.6728 ± 0.0018 Å
• b: 16.9537 ± 0.0014 Å
• c: 17.3328 ± 0.0018 Å
• α: 90°
• β: 113.334 ± 0.002°
• γ: 90°
• Cell volume: 4498.7 ± 0.8 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.029
• Residual factor for significantly intense reflections: 0.0256
• Weighted residual factors for significantly intense reflections: 0.0713
• Weighted residual factors for all reflections included in the refinement: 0.0728
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No