Information card for entry 7712317

Structure parameters

• Formula: C31 H21 Cl Ir N3 S2
• Calculated formula: C31 H21 Cl Ir N3 S2
• SMILES: Cl[Ir]12([n]3ccccc3c3sc4c(c13)cccc4)([n]1ccccc1c1sc3c(c21)cccc3)[n]1ccccc1
• Title of publication: Ratiometric oxygen sensors of cyclometalated iridium(III) with enhanced quantum yields and variable dynamic ranges.
• Authors of publication: Sutton, Gregory D.; Jiang, Chenggang; Liu, Gardenia; Teets, Thomas S.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2023
• a: 35.543 ± 0.008 Å
• b: 9.543 ± 0.002 Å
• c: 16.994 ± 0.004 Å
• α: 90°
• β: 114.027 ± 0.003°
• γ: 90°
• Cell volume: 5265 ± 2 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0576
• Residual factor for significantly intense reflections: 0.0503
• Weighted residual factors for significantly intense reflections: 0.1311
• Weighted residual factors for all reflections included in the refinement: 0.1366
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No