Information card for entry 7713906

Structure parameters

• Formula: C48 H48 F6 Ir N5 O6 P2 S2 Si
• Calculated formula: C48 H48 F6 Ir N5 O6 P2 S2 Si
• SMILES: C1[Si]2(C)N(c3ccc(cc3)C)[P](c3ccccc3)(c3ccccc3)[Ir]1([N]#CC)([N]#CC)([N]#CC)[P](c1ccccc1)(c1ccccc1)N2c1ccc(cc1)C.C(F)(F)(F)S(=O)(=O)[O-].C(F)(F)(F)S(=O)(=O)[O-]
• Title of publication: Reactivity of Ir(I)-aminophosphane platforms towards oxidants
• Authors of publication: Passarelli, Vincenzo; Pérez-Torrente, Jesús J.; Palmese, Marco
• Journal of publication: Dalton Transactions
• Year of publication: 2023
• a: 17.3156 ± 0.0016 Å
• b: 21.05 ± 0.0019 Å
• c: 14.0982 ± 0.0013 Å
• α: 90°
• β: 93.264 ± 0.001°
• γ: 90°
• Cell volume: 5130.4 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 9
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0482
• Residual factor for significantly intense reflections: 0.0298
• Weighted residual factors for significantly intense reflections: 0.0598
• Weighted residual factors for all reflections included in the refinement: 0.0653
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No