Information card for entry 4327945

Structure parameters

• Formula: C29 H20 F4 Ir N3 O3
• Calculated formula: C29 H20 F4 Ir N3 O3
• SMILES: [Ir]123(OC(=O)c4[n]1cccc4)([n]1ccccc1c1c2cc(F)cc1F)[n]1c(c2c3cc(F)cc2F)cccc1.OC
• 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: 30.723 ± 0.006 Å
• b: 10.57 ± 0.002 Å
• c: 15.488 ± 0.003 Å
• α: 90°
• β: 92.4 ± 0.03°
• γ: 90°
• Cell volume: 5025.2 ± 1.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0259
• Residual factor for significantly intense reflections: 0.0185
• Weighted residual factors for significantly intense reflections: 0.0377
• Weighted residual factors for all reflections included in the refinement: 0.0412
• Goodness-of-fit parameter for all reflections included in the refinement: 1.158
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No