Information card for entry 4327947

Structure parameters

• Formula: C28.5 H17 Br4 Cl Ir N3 O2
• Calculated formula: C28.5 H17 Br4 Cl Ir N3 O2
• 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: 30.6777 ± 0.0006 Å
• b: 11.2485 ± 0.0002 Å
• c: 35.0954 ± 0.0007 Å
• α: 90°
• β: 90.412 ± 0.002°
• γ: 90°
• Cell volume: 12110.3 ± 0.4 ų
• Cell temperature: 140 ± 2 K
• Ambient diffraction temperature: 140 ± 2 K
• Number of distinct elements: 7
• 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: 0.0648
• Residual factor for significantly intense reflections: 0.0379
• Weighted residual factors for significantly intense reflections: 0.0883
• Weighted residual factors for all reflections included in the refinement: 0.1067
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No