Information card for entry 7134491

Structure parameters

• Formula: C158.54 H132.81 F36 Fe3 N46.27 O36 S12
• Calculated formula: C138 H103 F18 Fe3 N40 O22 S6
• Title of publication: An Ir(ppy)3 encapsulated metal–organic tetrahedral cage for photocatalytic dehydrogenation cross-couplings
• Authors of publication: Hao, Yang; Yang, Yang; Yang, Fengyu; Shi, Youpeng; Jing, Xu; Duan, Chunying
• Journal of publication: Chemical Communications
• Year of publication: 2025
• Journal volume: 61
• Journal issue: 47
• Pages of publication: 8576 - 8579
• a: 16.7218 ± 0.0015 Å
• b: 17.6792 ± 0.0015 Å
• c: 34.026 ± 0.003 Å
• α: 96.548 ± 0.002°
• β: 100.632 ± 0.002°
• γ: 100.345 ± 0.002°
• Cell volume: 9612.3 ± 1.5 ų
• Cell temperature: 230 K
• Ambient diffraction temperature: 230 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: 0.0781
• Residual factor for significantly intense reflections: 0.0584
• Weighted residual factors for significantly intense reflections: 0.1452
• Weighted residual factors for all reflections included in the refinement: 0.1568
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No