Information card for entry 4307012

Structure parameters

• Common name: Ir-complex
• Chemical name: Ir-complex
• Formula: C28 H21 F4 Ir N4
• Calculated formula: C28 H21 F4 Ir N4
• SMILES: [Ir]12(C#N)(C#[N]C(C)(C)C)([n]3ccccc3c3c(cc(cc13)F)F)[n]1ccccc1c1c(cc(cc21)F)F
• Title of publication: Blue Phosphorescence from Mixed Cyano-Isocyanide Cyclometalated Iridium(III) Complexes
• Authors of publication: Kenneth Dedeian; Jianmin Shi; Eric Forsythe; David C. Morton; Peter Y. Zavalij
• Journal of publication: Inorganic Chemistry
• Year of publication: 2007
• Journal volume: 46
• Pages of publication: 1603 - 1611
• a: 9.8934 ± 0.0003 Å
• b: 15.7855 ± 0.0004 Å
• c: 15.7627 ± 0.0004 Å
• α: 90°
• β: 90.837 ± 0.0011°
• γ: 90°
• Cell volume: 2461.43 ± 0.12 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 5
• 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: 0.026
• Residual factor for significantly intense reflections: 0.021
• Weighted residual factors for significantly intense reflections: 0.0449
• Weighted residual factors for all reflections included in the refinement: 0.0472
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No