Information card for entry 4518338

Structure parameters

• Formula: C38 H21 F16 Ir N5 P
• Calculated formula: C38 H21 F16 Ir N5 P
• SMILES: [Ir]123([n]4c(n5[n]1c(cc5)c1ccccc1)cccc4)([n]1cc(C(F)(F)F)ccc1c1c(F)cc(F)cc31)[n]1c(c3c2cc(F)cc3F)ccc(C(F)(F)F)c1.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Highly Efficient Iridium-Based Photosensitizers for Thia-Paternò‒Büchi Reaction and Aza-Photocyclization
• Authors of publication: He, Jian; Bai, Zhi-Qin; Yuan, Pan-Feng; Wu, Li-Zhu; Liu, Qiang
• Journal of publication: ACS Catalysis
• Year of publication: 2020
• Pages of publication: 446 - 455
• a: 20.2832 ± 0.0011 Å
• b: 20.7079 ± 0.0009 Å
• c: 18.8839 ± 0.0011 Å
• α: 90°
• β: 107.83 ± 0.006°
• γ: 90°
• Cell volume: 7550.7 ± 0.7 ų
• Cell temperature: 293.94 ± 0.1 K
• Ambient diffraction temperature: 293.94 ± 0.1 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: 0.0812
• Residual factor for significantly intense reflections: 0.0559
• Weighted residual factors for significantly intense reflections: 0.1163
• Weighted residual factors for all reflections included in the refinement: 0.1365
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No