Information card for entry 7716026

Structure parameters

• Formula: C46 H38 F6 Ir N5 O8 S2
• Calculated formula: C46 H38 F6 Ir N5 O8 S2
• SMILES: [Ir]123([n]4ccccc4c4ccccc24)([n]2ccccc2c2c3cccc2)[n]2ccccc2c2[n]1ccc(OCc1cc3ccc([n+](c3cc1)C)C)c2.FC(F)(F)S(=O)(=O)[O-].FC(F)(F)S(=O)(=O)[O-].O
• Title of publication: A ratiometric substrate for rapid evaluation of transfer hydrogenation efficiency in solution.
• Authors of publication: Young, Yen-An; Nguyen, Huong T. H.; Nguyen, Hieu D.; Ganguly, Tuhin; Nguyen, Yennie H.; Do, Loi H.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2024
• Journal volume: 53
• Journal issue: 21
• Pages of publication: 8887 - 8892
• a: 13.1936 ± 0.0004 Å
• b: 12.8662 ± 0.0003 Å
• c: 26.3864 ± 0.0007 Å
• α: 90°
• β: 99.506 ± 0.002°
• γ: 90°
• Cell volume: 4417.6 ± 0.2 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 7
• 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: 0.0574
• Residual factor for significantly intense reflections: 0.0401
• Weighted residual factors for significantly intense reflections: 0.0893
• Weighted residual factors for all reflections included in the refinement: 0.0967
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No