Information card for entry 4084894

Structure parameters

• Formula: C61 H49 B F24 Ir P
• Calculated formula: C61 H49 B F24 Ir P
• SMILES: [Ir]1234567([P](c8c(cccc8C1)C)(c1c(cccc1C)C[CH]7=[CH2]6)C)[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(C(F)(F)F)cc(c1)C(F)(F)F)c1cc(cc(C(F)(F)F)c1)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: 12.8503 ± 0.0011 Å
• b: 18.7529 ± 0.0016 Å
• c: 24.331 ± 0.002 Å
• α: 90°
• β: 97.42 ± 0.002°
• γ: 90°
• Cell volume: 5814.2 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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 all reflections: 0.0622
• Residual factor for significantly intense reflections: 0.0444
• Weighted residual factors for significantly intense reflections: 0.1056
• Weighted residual factors for all reflections included in the refinement: 0.113
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No