Information card for entry 7026897

Structure parameters

• Formula: C43 H47 B F4 Ir N2 P
• Calculated formula: C43 H47 B F4 Ir N2 P
• SMILES: [Ir]123([P](c4ccccc4)(c4ccccc4)CC)(=C4N(C=CN4c4c(cc(cc4C)C)C)c4c(cc(cc4C)C)C)[CH]4=[CH]1CC[CH]2=[CH]3CC4.[B](F)(F)(F)[F-]
• Title of publication: Stabilisation of iridium(III) fluoride complexes with NHCs.
• Authors of publication: Fawcett, John; Harding, Duncan A. J.; Hope, Eric G.; Singh, Kuldip; Solan, Gregory A.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2010
• Journal volume: 39
• Journal issue: 44
• Pages of publication: 10781 - 10789
• a: 11.9712 ± 0.0016 Å
• b: 15.996 ± 0.002 Å
• c: 19.958 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3821.8 ± 0.9 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.037
• Residual factor for significantly intense reflections: 0.031
• Weighted residual factors for significantly intense reflections: 0.0536
• Weighted residual factors for all reflections included in the refinement: 0.0551
• Goodness-of-fit parameter for all reflections included in the refinement: 0.913
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No