Information card for entry 4518334

Structure parameters

• Formula: C35 H26 F16 Ir N6 O P
• Calculated formula: C35 H26 F16 Ir N6 O P
• 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: 13.6349 ± 0.0006 Å
• b: 13.8194 ± 0.0005 Å
• c: 20.9311 ± 0.001 Å
• α: 90°
• β: 96.357 ± 0.005°
• γ: 90°
• Cell volume: 3919.7 ± 0.3 ų
• Cell temperature: 293.44 ± 0.1 K
• Ambient diffraction temperature: 293.44 ± 0.1 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: 0.0859
• Residual factor for significantly intense reflections: 0.0527
• Weighted residual factors for significantly intense reflections: 0.1074
• Weighted residual factors for all reflections included in the refinement: 0.1287
• 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