Information card for entry 4089539

Structure parameters

• Formula: C50 H47 B F20 Ir N O4 P2
• Calculated formula: C50 H47 B F20 Ir N O4 P2
• SMILES: [Ir]123([n]4c(O[P]1(C(C)(C)C)C(C)(C)C)cccc4O[P]2(C(C)(C)C)C(C)(C)C)[CH2]=[CH]3C(=O)OCC.[B-](c1c(c(c(c(c1F)F)F)F)F)(c1c(c(c(c(c1F)F)F)F)F)(c1c(c(c(c(c1F)F)F)F)F)c1c(c(c(c(c1F)F)F)F)F
• Title of publication: A Cationic Terminal Methylene Complex of Ir(I) Supported by a Pincer Ligand
• Authors of publication: Campos, Jesus; Peloso, Riccardo; Brookhart, Maurice; Carmona, Ernesto
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 11
• Pages of publication: 3423
• a: 10.3532 ± 0.0004 Å
• b: 14.0015 ± 0.0005 Å
• c: 18.7524 ± 0.0007 Å
• α: 87.316 ± 0.002°
• β: 87.89 ± 0.002°
• γ: 72.991 ± 0.002°
• Cell volume: 2595.84 ± 0.17 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0356
• Residual factor for significantly intense reflections: 0.0281
• Weighted residual factors for significantly intense reflections: 0.0669
• Weighted residual factors for all reflections included in the refinement: 0.0728
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No