Information card for entry 4084897

Structure parameters

• Formula: C67 H52 B F24 Ir P
• Calculated formula: C67 H52 B F24 Ir P
• SMILES: [Ir]1234567([P](c8c(cccc8[CH]6=[CH]7C4c4ccccc4)C)(c4c(cccc4C)C)C)[c]4([c]1([c]3([c]2([c]54C)C)C)C)C.FC(F)(F)c1cc(cc(c1)[B-](c1cc(C(F)(F)F)cc(C(F)(F)F)c1)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(F)(F)F
• Title of publication: Reactivity of a Cationic (C5Me5)IrIII-Cyclometalated Phosphine Complex with Alkynes
• Authors of publication: Espada, Mar\?ía F.; Poveda, Manuel L.; Carmona, Ernesto
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 24
• Pages of publication: 7164
• a: 14.607 ± 0.001 Å
• b: 17.648 ± 0.001 Å
• c: 18.636 ± 0.001 Å
• α: 116.029 ± 0.002°
• β: 110.352 ± 0.002°
• γ: 111.363 ± 0.002°
• Cell volume: 3196 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0737
• Residual factor for significantly intense reflections: 0.0596
• Weighted residual factors for significantly intense reflections: 0.1646
• Weighted residual factors for all reflections included in the refinement: 0.1742
• Goodness-of-fit parameter for all reflections included in the refinement: 1.105
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No