Information card for entry 7036656

Structure parameters

• Formula: C50 H68 F6 Ir N2 O7 P5 Si
• Calculated formula: C50 H68 F6 Ir N2 O7 P5 Si
• SMILES: O(CC)CC.C1[Si]2(C)N(c3ccc(cc3)C)[P](c3ccccc3)(c3ccccc3)[IrH]1([P](c1ccccc1)(c1ccccc1)N2c1ccc(cc1)C)([P](OC)(OC)OC)[P](OC)(OC)OC.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Intramolecular C-H oxidative addition to iridium(i) triggered by trimethyl phosphite in N,N'-diphosphanesilanediamine complexes.
• Authors of publication: Passarelli, Vincenzo; Pérez-Torrente, Jesús J; Oro, Luis A.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 42
• Pages of publication: 18596 - 18606
• a: 11.9408 ± 0.0009 Å
• b: 31.183 ± 0.002 Å
• c: 14.8638 ± 0.0011 Å
• α: 90°
• β: 93.576 ± 0.001°
• γ: 90°
• Cell volume: 5523.8 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• 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: 0.0513
• Residual factor for significantly intense reflections: 0.0354
• Weighted residual factors for significantly intense reflections: 0.0787
• Weighted residual factors for all reflections included in the refinement: 0.0872
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No