Information card for entry 4084059

Structure parameters

• Formula: C65 H51 B F24 Ir P
• Calculated formula: C65 H51 B F24 Ir P
• SMILES: [Ir]12345([P](C)(C)C)([H]C(=C(c6c1cccc6)c1ccccc1)c1ccccc1)[c]1([c]5([c]4([c]3([c]21C)C)C)C)C.FC(F)(F)c1cc(cc(c1)C(F)(F)F)[B-](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
• Title of publication: 1,4- and 1,3-Metal Migration in a Cp*IrIIIComplex: Experimental Evidence of Direct 1,3-Metal Migration
• Authors of publication: Ikeda, Yousuke; Takano, Koichi; Kodama, Shintaro; Ishii, Youichi
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 15
• Pages of publication: 3998
• a: 13.111 ± 0.003 Å
• b: 13.732 ± 0.003 Å
• c: 34.337 ± 0.007 Å
• α: 90°
• β: 95.794 ± 0.003°
• γ: 90°
• Cell volume: 6150 ± 2 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for significantly intense reflections: 0.0583
• Weighted residual factors for all reflections included in the refinement: 0.1405
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No