Information card for entry 1514600

Structure parameters

• Formula: C30 H19 F4 Ir N2 O
• Calculated formula: C30 H19 F4 Ir N2 O
• SMILES: [Ir]123(c4c(C=[O]3)ccc(c4)C)(c3c(c4cccc[n]14)c(cc(c3)F)F)c1cc(cc(c1c1cccc[n]21)F)F
• Title of publication: Room-temperature synthesis of cyclometalated iridium(iii) complexes: kinetic isomers and reactive functionalities
• Authors of publication: Maity, Ayan; Anderson, Bryce Lane; Deligonul, Nihal; Gray, Thomas G.
• Journal of publication: Chemical Science
• Year of publication: 2013
• Journal volume: 4
• Journal issue: 3
• Pages of publication: 1175
• a: 9.7368 ± 0.0006 Å
• b: 16.1179 ± 0.001 Å
• c: 15.8357 ± 0.001 Å
• α: 90°
• β: 91.275 ± 0.001°
• γ: 90°
• Cell volume: 2484.6 ± 0.3 ų
• Cell temperature: 160 ± 2 K
• Ambient diffraction temperature: 160 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0157
• Residual factor for significantly intense reflections: 0.0137
• Weighted residual factors for significantly intense reflections: 0.033
• Weighted residual factors for all reflections included in the refinement: 0.0337
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No