Information card for entry 7712318

Structure parameters

• Formula: C56 H46 B Cl F2 Ir N5 S2
• Calculated formula: C56 H46 B Cl F2 Ir N5 S2
• SMILES: [B]1(F)(F)[n]2c(cc(c2=C(c2cc[n]([Ir]34(Cl)([n]5ccccc5c5sc6c(c35)cccc6)[n]3ccccc3c3sc5c(c43)cccc5)cc2)c2n1c(cc2C)C)C)C.c1ccccc1.c1ccccc1
• 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: 10.1377 ± 0.0011 Å
• b: 15.1859 ± 0.0017 Å
• c: 18.717 ± 0.002 Å
• α: 98.632 ± 0.001°
• β: 103.297 ± 0.001°
• γ: 100.196 ± 0.001°
• Cell volume: 2704.6 ± 0.5 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0364
• Residual factor for significantly intense reflections: 0.03
• Weighted residual factors for significantly intense reflections: 0.0784
• Weighted residual factors for all reflections included in the refinement: 0.0842
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No