Information card for entry 4324271

Structure parameters

• Formula: C44 H43 Cl4 Ir N6 O2
• Calculated formula: C44 H43 Cl4 Ir N6 O2
• SMILES: [Ir]123(OC(=O)c4[n]1ccc(N(C)C)c4)([n]1c(c(n(c1c1ccccc21)c1ccccc1)C)C)[n]1c(c(n(c1c1ccccc31)c1ccccc1)C)C.ClCCl.ClCCl
• Title of publication: Cyclometalated Iridium(III) Complexes Based on Phenyl-Imidazole Ligand
• Authors of publication: Etienne Baranoff; Simona Fantacci; Filippo De Angelis; Xianxi Zhang; Rosario Scopelliti; Michael Grätzel; Md. Khaja Nazeeruddin
• Journal of publication: Inorganic Chemistry
• Year of publication: 2011
• Journal volume: 50
• Pages of publication: 451 - 462
• a: 10.0882 ± 0.0016 Å
• b: 11.9006 ± 0.0006 Å
• c: 19.0655 ± 0.0017 Å
• α: 76.99 ± 0.008°
• β: 84.823 ± 0.009°
• γ: 67.972 ± 0.009°
• Cell volume: 2067.3 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0308
• Residual factor for significantly intense reflections: 0.0246
• Weighted residual factors for significantly intense reflections: 0.0579
• Weighted residual factors for all reflections included in the refinement: 0.0618
• Goodness-of-fit parameter for all reflections included in the refinement: 1.135
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No