Information card for entry 1520961

Structure parameters

• Common name: complex 3
• Formula: C45 H27 B Cl8 F8 Ir N4
• Calculated formula: C45 H27 B Cl8 F8 Ir N4
• SMILES: [Ir]123([n]4c(c5c3cc(F)cc5F)cccc4)([n]3c(c4c1cc(F)cc4F)cccc3)C#[N]c1c(cccc1)c1cc(ccc1)c1ccccc1[N]#C2.ClC(Cl)Cl.ClC(Cl)Cl.ClCCl.[B](F)(F)(F)[F-]
• Title of publication: A chelating diisocyanide ligand for cyclometalated Ir(iii) complexes with strong and tunable luminescence.
• Authors of publication: Monti, Filippo; Baschieri, Andrea; Matteucci, Elia; Mazzanti, Andrea; Sambri, Letizia; Barbieri, Andrea; Armaroli, Nicola
• Journal of publication: Faraday discussions
• Year of publication: 2015
• Journal volume: 185
• Pages of publication: 233 - 248
• a: 9.2828 ± 0.0008 Å
• b: 22.6451 ± 0.0019 Å
• c: 24.351 ± 0.002 Å
• α: 90°
• β: 97.192 ± 0.001°
• γ: 90°
• Cell volume: 5078.5 ± 0.7 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 7
• 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: 0.0781
• Residual factor for significantly intense reflections: 0.0589
• Weighted residual factors for significantly intense reflections: 0.147
• Weighted residual factors for all reflections included in the refinement: 0.1568
• Goodness-of-fit parameter for all reflections included in the refinement: 1.131
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No