Information card for entry 4347019

Structure parameters

• Formula: C61 H50 B Cl2 Ir N6
• Calculated formula: C61 H50 B Cl2 Ir N6
• SMILES: c1cccc2c3ccccc3[Ir]34(c5c(c6cccc[n]36)cccc5)([n]12)[n]1ccccc1Cn1cc(c2ccccc2)n[n]41.c1(ccccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1.C(Cl)Cl
• Title of publication: Luminescent Iridium(III) Cyclometalated Complexes with 1,2,3-Triazole "Click" Ligands.
• Authors of publication: Connell, Timothy U.; White, Jonathan M.; Smith, Trevor A.; Donnelly, Paul S.
• Journal of publication: Inorganic chemistry
• Year of publication: 2016
• Journal volume: 55
• Journal issue: 6
• Pages of publication: 2776 - 2790
• a: 9.6124 ± 0.0006 Å
• b: 12.6634 ± 0.0013 Å
• c: 41.715 ± 0.003 Å
• α: 90°
• β: 93.43 ± 0.005°
• γ: 90°
• Cell volume: 5068.7 ± 0.7 ų
• Cell temperature: 130.01 ± 0.1 K
• Ambient diffraction temperature: 130.01 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1306
• Residual factor for significantly intense reflections: 0.0779
• Weighted residual factors for significantly intense reflections: 0.1708
• Weighted residual factors for all reflections included in the refinement: 0.2035
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No