Information card for entry 7712823

Structure parameters

• Formula: C88 H60 Cl10 Ir2 N8 S4
• Calculated formula: C88 H60 Cl10 Ir2 N8 S4
• SMILES: [Ir]123([Cl][Ir]45([Cl]1)([n]1c(n(c6c1cccc6)c1ccccc1)c1sc6c(c51)cccc6)[n]1c5c(n(c1c1sc6c(c41)cccc6)c1ccccc1)cccc5)([n]1c(n(c4ccccc4)c4c1cccc4)c1sc4ccccc4c31)[n]1c(n(c3ccccc13)c1ccccc1)c1sc3c(c21)cccc3.ClCCl.ClCCl.ClCCl.ClCCl
• Title of publication: Tailoring the π-system of benzimidazole ligands towards stable light-harvesting cyclometalated iridium(III) complexes
• Authors of publication: Tatarin, Sergei V.; Smirnov, Daniil E.; Taydakov, Ilya V.; Metlin, Mikhail T.; Emets, Victor; Bezzubov, Stanislav
• Journal of publication: Dalton Transactions
• Year of publication: 2023
• a: 15.4885 ± 0.0006 Å
• b: 18.8194 ± 0.0008 Å
• c: 28.3873 ± 0.0012 Å
• α: 90°
• β: 100.212 ± 0.002°
• γ: 90°
• Cell volume: 8143.4 ± 0.6 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0617
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for significantly intense reflections: 0.078
• Weighted residual factors for all reflections included in the refinement: 0.0872
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No