Information card for entry 4324272

Structure parameters

• Formula: C39 H37 Ir N4 O2
• Calculated formula: C39 H37 Ir N4 O2
• 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: 16.517 ± 0.003 Å
• b: 10.65 ± 0.002 Å
• c: 19.517 ± 0.004 Å
• α: 90°
• β: 103.68 ± 0.03°
• γ: 90°
• Cell volume: 3335.8 ± 1.2 ų
• Cell temperature: 140 ± 2 K
• Ambient diffraction temperature: 140 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.0633
• Residual factor for significantly intense reflections: 0.0602
• Weighted residual factors for significantly intense reflections: 0.1406
• Weighted residual factors for all reflections included in the refinement: 0.1427
• Goodness-of-fit parameter for all reflections included in the refinement: 1.109
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No