Information card for entry 7026899

Structure parameters

• Formula: C49 H51 B F4 Ir N2 P
• Calculated formula: C49 H51 B F4 Ir N2 P
• SMILES: [Ir]123([P](C#Cc4ccccc4)(c4ccccc4)c4ccccc4)(=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: 10.3704 ± 0.0017 Å
• b: 13.371 ± 0.002 Å
• c: 15.841 ± 0.003 Å
• α: 87.867 ± 0.003°
• β: 75.097 ± 0.002°
• γ: 89.756 ± 0.003°
• Cell volume: 2121.2 ± 0.6 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0296
• Residual factor for significantly intense reflections: 0.027
• Weighted residual factors for significantly intense reflections: 0.0643
• Weighted residual factors for all reflections included in the refinement: 0.0654
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No