Information card for entry 4084953

Structure parameters

• Formula: C56 H48 B Br F24 Ir P
• Calculated formula: C56 H48 B Br F24 Ir P
• SMILES: [Ir]12345([P](c6c(cccc6C)C=5)(C(C)C)C(C)C)(Br)[c]5([c]4([c]3([c]2([c]15C)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: Rhodium and Iridium Complexes of Bulky Tertiary Phosphine Ligands. Searching for Isolable Cationic MIIIAlkylidenes
• Authors of publication: Campos, Jesús; Carmona, Ernesto
• Journal of publication: Organometallics
• Year of publication: 2015
• Journal volume: 34
• Journal issue: 11
• Pages of publication: 2212
• a: 14.2344 ± 0.0003 Å
• b: 14.3864 ± 0.0003 Å
• c: 15.1992 ± 0.0003 Å
• α: 98.547 ± 0.001°
• β: 102.499 ± 0.001°
• γ: 109.285 ± 0.001°
• Cell volume: 2785.23 ± 0.1 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0202
• Residual factor for significantly intense reflections: 0.0198
• Weighted residual factors for significantly intense reflections: 0.0506
• Weighted residual factors for all reflections included in the refinement: 0.0509
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No