Information card for entry 4088712

Structure parameters

• Formula: C69 H69 B F24 Ir N O P2
• Calculated formula: C69 H69 B F24 Ir N O P2
• SMILES: [IrH2]12[P](c3c([N]2(c2ccccc2C)c2c([P]1(C(C)C)C(C)C)cc(cc2)C)ccc(c3)C)(C(C)C)C(C)C.FC(F)(F)c1cc(C(F)(F)F)cc(c1)[B-](c1cc(cc(C(F)(F)F)c1)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(cc(C(F)(F)F)c1)C(F)(F)F.O1CCCC1
• Title of publication: Aryl and Benzyl C‒H Activation of N-Substituted PNP Ligands
• Authors of publication: Vilanova, Sean P.; Iluc, Vlad M.
• Journal of publication: Organometallics
• Year of publication: 2016
• Journal volume: 35
• Journal issue: 12
• Pages of publication: 2110
• a: 13.2891 ± 0.0017 Å
• b: 14.6174 ± 0.0018 Å
• c: 19.173 ± 0.002 Å
• α: 103.635 ± 0.004°
• β: 96.295 ± 0.005°
• γ: 104.069 ± 0.005°
• Cell volume: 3455.4 ± 0.7 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0565
• Residual factor for significantly intense reflections: 0.0442
• Weighted residual factors for significantly intense reflections: 0.1082
• Weighted residual factors for all reflections included in the refinement: 0.1141
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No