Information card for entry 7026238

Structure parameters

• Formula: C37 H40 Cl2 F6 Ir N O P
• Calculated formula: C37 H40 Cl2 F6 Ir N O P
• SMILES: [Ir]1234567([N](CCOC)=Cc8ccccc8[CH]1=[C]2(c1ccccc1)/C3=C/c1ccccc1)[c]1([c]4([c]5([c]6([c]71C)C)C)C)C.[P](F)(F)(F)(F)(F)[F-].C(Cl)Cl
• Title of publication: Alkyne insertion into cyclometallated pyrazole and imine complexes of iridium, rhodium and ruthenium; relevance to catalytic formation of carbo- and heterocycles.
• Authors of publication: Boutadla, Youcef; Davies, David L.; Al-Duaij, Omar; Fawcett, John; Jones, Rachel C.; Singh, Kuldip
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2010
• Journal volume: 39
• Journal issue: 43
• Pages of publication: 10447 - 10457
• a: 11.807 ± 0.006 Å
• b: 14.582 ± 0.008 Å
• c: 21.324 ± 0.012 Å
• α: 90°
• β: 95.27 ± 0.009°
• γ: 90°
• Cell volume: 3656 ± 3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0439
• Residual factor for significantly intense reflections: 0.034
• Weighted residual factors for significantly intense reflections: 0.0773
• Weighted residual factors for all reflections included in the refinement: 0.0817
• Goodness-of-fit parameter for all reflections included in the refinement: 0.974
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No