Information card for entry 4327946

Structure parameters

• Formula: C28 H16 Cl4 Ir N3 O2
• Calculated formula: C28 H16 Cl4 Ir N3 O2
• SMILES: [Ir]123(OC(=O)c4[n]1cccc4)([n]1ccccc1c1c2cc(Cl)cc1Cl)[n]1c(c2c3cc(Cl)cc2Cl)cccc1
• Title of publication: Influence of Halogen Atoms on a Homologous Series of Bis-Cyclometalated Iridium(III) Complexes
• Authors of publication: Etienne Baranoff; Basile F. E. Curchod; Filippo Monti; Frédéric Steimer; Gianluca Accorsi; Ivano Tavernelli; Ursula Rothlisberger; Rosario Scopelliti; Michael Grätzel; Md. Khaja Nazeeruddin
• Journal of publication: Inorganic Chemistry
• Year of publication: 2012
• Journal volume: 51
• Pages of publication: 799 - 811
• a: 15.0279 ± 0.0014 Å
• b: 15.44 ± 0.002 Å
• c: 28.284 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6562.8 ± 1.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0635
• Residual factor for significantly intense reflections: 0.0479
• Weighted residual factors for significantly intense reflections: 0.0896
• Weighted residual factors for all reflections included in the refinement: 0.0958
• Goodness-of-fit parameter for all reflections included in the refinement: 1.128
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No