Information card for entry 1571117

Structure parameters

• Formula: C34 H32 F6 Ir N4 O2 P
• Calculated formula: C34 H32 F6 Ir N4 O2 P
• SMILES: [Ir]123([n]4c(c5c3cc(OC)cc5)ccc3c4cccc3)([n]3c(c4c2cc(OC)cc4)ccc2c3cccc2)[NH2]CC[NH2]1.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: In Situ Synthesis of Hexadentate Cyclometalated Ir(III) Complexes as Photocatalysts for the Oxidation of Sulfides into Sulfoxides in Water
• Authors of publication: Fan, Jing-Yan; Yao, Su-Yang; Ye, Bao-Hui
• Journal of publication: Inorganics
• Year of publication: 2024
• Journal volume: 12
• Journal issue: 3
• Pages of publication: 73
• a: 10.6791 ± 0.0003 Å
• b: 12.5175 ± 0.0004 Å
• c: 13.817 ± 0.0004 Å
• α: 81.202 ± 0.002°
• β: 84.247 ± 0.002°
• γ: 82.229 ± 0.002°
• Cell volume: 1802.52 ± 0.09 ų
• Cell temperature: 149.99 ± 0.1 K
• Ambient diffraction temperature: 149.99 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0362
• Residual factor for significantly intense reflections: 0.0329
• Weighted residual factors for significantly intense reflections: 0.0783
• Weighted residual factors for all reflections included in the refinement: 0.0807
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No