Information card for entry 4084893

Structure parameters

• Formula: C54.4 H44 B0.8 F19.2 Ir0.8 P0.8
• Calculated formula: C54.4 H44 B0.8 F19.2 Ir0.8 P0.8
• 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: 17.5239 ± 0.0011 Å
• b: 15.3243 ± 0.0012 Å
• c: 24.6757 ± 0.0016 Å
• α: 90°
• β: 102.937 ± 0.002°
• γ: 90°
• Cell volume: 6458.2 ± 0.8 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: 0.06
• Residual factor for significantly intense reflections: 0.0391
• Weighted residual factors for significantly intense reflections: 0.0995
• Weighted residual factors for all reflections included in the refinement: 0.109
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No