Information card for entry 7026233

Structure parameters

• Formula: C34 H33 Cl4 Ir N2
• Calculated formula: C34 H33 Cl4 Ir N2
• SMILES: [Ir]12345(Cl)([n]6n(c7c(C(=C1c1ccccc1)c1ccccc1)cccc7)ccc6)[c]1([c]2([c]3([c]4([c]51C)C)C)C)C.C(Cl)(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: 12.99 ± 0.002 Å
• b: 15.877 ± 0.003 Å
• c: 15.564 ± 0.003 Å
• α: 90°
• β: 99.493 ± 0.003°
• γ: 90°
• Cell volume: 3166 ± 1 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0648
• Residual factor for significantly intense reflections: 0.0419
• Weighted residual factors for significantly intense reflections: 0.0714
• Weighted residual factors for all reflections included in the refinement: 0.077
• Goodness-of-fit parameter for all reflections included in the refinement: 0.899
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No