Information card for entry 4084060

Structure parameters

• Formula: C55 H47 B F24 Ir P
• Calculated formula: C55 H47 B F24 Ir P
• SMILES: [Ir]123456([P](C)(C)C)([CH](=[C]1(c1c2cccc1)C)C)[c]1([c]3([c]4([c]5([c]61C)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: 12.4569 ± 0.0017 Å
• b: 18.626 ± 0.003 Å
• c: 24.265 ± 0.004 Å
• α: 90°
• β: 97.6693 ± 0.0016°
• γ: 90°
• Cell volume: 5579.7 ± 1.5 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for significantly intense reflections: 0.0683
• Weighted residual factors for all reflections included in the refinement: 0.1833
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No