Information card for entry 4083100

Structure parameters

• Formula: C66 H53 B F24 Ir P
• Calculated formula: C66 H53 B F24 Ir P
• SMILES: [Ir]12345([P](C)(C)C)([H]C(=C(c6c1cccc6)c1cc(C)ccc1)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: Reversibility of 1,4-Metal Migration in Cp*RhIIIand Cp*IrIIIComplexes
• Authors of publication: Ikeda, Yousuke; Takano, Koichi; Waragai, Maiko; Kodama, Shintaro; Tsuchida, Noriko; Takano, Keiko; Ishii, Youichi
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 9
• Pages of publication: 2142
• a: 13.0865 ± 0.0019 Å
• b: 13.875 ± 0.002 Å
• c: 34.548 ± 0.006 Å
• α: 90°
• β: 95.2414 ± 0.0017°
• γ: 90°
• Cell volume: 6246.8 ± 1.7 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: 0.0649
• Weighted residual factors for all reflections included in the refinement: 0.204
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No