Information card for entry 4112125

Structure parameters

• Formula: C15 H27 B F4 Ir O2 P
• Calculated formula: C15 H27 B F4 Ir O2 P
• SMILES: [Ir]12345([P](C)(C)C)([O]=C(O[CH]5=[CH2]4)C)C4CC[CH]1=[CH]2C3CC4.[B](F)(F)(F)[F-]
• Title of publication: C-H Activations at Iridium(I) Square-Planar Complexes Promoted by a Fifth Ligand
• Authors of publication: Marta Martín; Olga Torres; Enrique Oñate; Eduardo Sola; Luis A. Oro
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2005
• Journal volume: 127
• Pages of publication: 18074 - 18084
• a: 12.4262 ± 0.001 Å
• b: 10.0804 ± 0.0008 Å
• c: 15.6876 ± 0.0012 Å
• α: 90°
• β: 113.128 ± 0.001°
• γ: 90°
• Cell volume: 1807.1 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0491
• Residual factor for significantly intense reflections: 0.0307
• Weighted residual factors for significantly intense reflections: 0.054
• Weighted residual factors for all reflections included in the refinement: 0.0568
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No