Information card for entry 4089537

Structure parameters

• Formula: C48.14 H48.28 B F20 Ir N O2 P3
• Calculated formula: C48.138 H48.276 B F20 Ir N O2 P3
• SMILES: [Ir]12([n]3c(O[P]1(C(C)(C)C)C(C)(C)C)cccc3O[P]2(C(C)(C)C)C(C)(C)C)[P](C)(C)C.[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.[Ir]12([n]3c(O[P]1(C(C)(C)C)C(C)(C)C)cccc3O[P]2(C(C)(C)C)C(C)(C)C)[P](C)(C)C.[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.[Ir]12([n]3c(O[P]1(C(C)(C)C)C(C)(C)C)cccc3O[P]2(C(C)(C)C)C(C)(C)C)[P](C)(C)C.[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.[Ir]12([n]3c(O[P]1(C(C)(C)C)C(C)(C)C)cccc3O[P]2(C(C)(C)C)C(C)(C)C)[P](C)(C)C.[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.[Ir]12([n]3c(O[P]1(C(C)(C)C)C(C)(C)C)cccc3O[P]2(C(C)(C)C)C(C)(C)C)[P](C)(C)C.[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.[Ir]12([n]3c(O[P]1(C(C)(C)C)C(C)(C)C)cccc3O[P]2(C(C)(C)C)C(C)(C)C)[P](C)(C)C.[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.[Ir]12([n]3c(O[P]1(C(C)(C)C)C(C)(C)C)cccc3O[P]2(C(C)(C)C)C(C)(C)C)C[P+](C)(C)C.[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: 17.7075 ± 0.0003 Å
• b: 17.6667 ± 0.0004 Å
• c: 17.8087 ± 0.0004 Å
• α: 90°
• β: 102.407 ± 0.001°
• γ: 90°
• Cell volume: 5441 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 8
• 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: 0.0471
• Residual factor for significantly intense reflections: 0.0343
• Weighted residual factors for significantly intense reflections: 0.0797
• Weighted residual factors for all reflections included in the refinement: 0.0851
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No