Information card for entry 4074621

Structure parameters

• Common name: compound 5
• Chemical name: (Tp^Me2^)Ir(CF~3~COO)(Ph)(=C(Me)Ph)
• Formula: C31 H35 B F3 Ir N6 O2
• Calculated formula: C31 H35 B F3 Ir N6 O2
• SMILES: [Ir]12([n]3n([BH](n4[n]1c(cc4C)C)n1[n]2c(cc1C)C)c(cc3C)C)(OC(=O)C(F)(F)F)(c1ccccc1)=C(C)c1ccccc1
• Title of publication: Vinylidene Compounds from the Reactions of Me3SiC⋮CSiMe3with TpMe2Ir Precursors. Protonation to Alkylidene and Iridabenzene Structures
• Authors of publication: Ilg, Kerstin; Paneque, Margarita; Poveda, Manuel L.; Rendón, Nuria; Santos, Laura L.; Carmona, Ernesto; Mereiter, Kurt
• Journal of publication: Organometallics
• Year of publication: 2006
• Journal volume: 25
• Journal issue: 9
• Pages of publication: 2230
• a: 17.4856 ± 0.0013 Å
• b: 19.3601 ± 0.0014 Å
• c: 20.1012 ± 0.0015 Å
• α: 90°
• β: 109.392 ± 0.001°
• γ: 90°
• Cell volume: 6418.7 ± 0.8 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0562
• Residual factor for significantly intense reflections: 0.0403
• Weighted residual factors for significantly intense reflections: 0.0926
• Weighted residual factors for all reflections included in the refinement: 0.0991
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No