Information card for entry 4084896

Structure parameters

• Formula: C67 H53 B F24 Ir P
• Calculated formula: C67 H53 B F24 Ir P
• SMILES: [Ir]1234567([P@@](c8c([CH]2=[CH]1Cc1ccccc1)cccc8C)(C)c1c(C3)cccc1C)[c]1([c]7([c]6([c]5([c]41C)C)C)C)C.[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)c1cc(cc(c1)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: 19.9766 ± 0.0005 Å
• b: 24.9257 ± 0.0008 Å
• c: 28.1839 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 14033.6 ± 0.7 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0712
• Residual factor for significantly intense reflections: 0.0599
• Weighted residual factors for significantly intense reflections: 0.1566
• Weighted residual factors for all reflections included in the refinement: 0.1633
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No