Information card for entry 4347018

Structure parameters

• Formula: C44 H32 B F4 Ir N6
• Calculated formula: C44 H32 B F4 Ir N6
• SMILES: c1cc2ccccc2c2c3ccccc3[Ir]34(c5c(c6c7c(cc[n]36)cccc7)cccc5)([n]12)[n]1ccccc1c1cn(Cc2ccccc2)n[n]41.[B](F)(F)(F)[F-]
• 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: 9.6232 ± 0.0001 Å
• b: 17.0053 ± 0.0002 Å
• c: 22.3048 ± 0.0003 Å
• α: 90°
• β: 90.591 ± 0.001°
• γ: 90°
• Cell volume: 3649.88 ± 0.08 ų
• Cell temperature: 130 ± 0.1 K
• Ambient diffraction temperature: 130 ± 0.1 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: 0.0435
• Residual factor for significantly intense reflections: 0.0289
• Weighted residual factors for significantly intense reflections: 0.0576
• Weighted residual factors for all reflections included in the refinement: 0.0623
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No