Information card for entry 7707939

Structure parameters

• Formula: C36.75 H37.75 Cl6.25 Ir N2 O2
• Calculated formula: C36 H37 Cl4 Ir N2 O2
• SMILES: C12N(c3ccccc3N1Cc1ccc(cc1)C)C[C]13=[CH](C(=O)Oc4cc(c(cc14)C)C)[Ir]145=23([CH]2=[CH]1CC[CH]4=[CH]5CC2)Cl.C(Cl)(Cl)Cl
• Title of publication: Iridium(i) complexes bearing hemilabile coumarin-functionalised N-heterocyclic carbene ligands with application as alkyne hydrosilylation catalysts.
• Authors of publication: Karataş, Mert Olgun; Alıcı, Bülent; Passarelli, Vincenzo; Özdemir, Ismail; Pérez-Torrente, Jesús J; Castarlenas, Ricardo
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2021
• Journal volume: 50
• Journal issue: 32
• Pages of publication: 11206 - 11215
• a: 15.4666 ± 0.0009 Å
• b: 14.5473 ± 0.0009 Å
• c: 15.8594 ± 0.0009 Å
• α: 90°
• β: 96.053 ± 0.001°
• γ: 90°
• Cell volume: 3548.4 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0565
• Residual factor for significantly intense reflections: 0.0378
• Weighted residual factors for significantly intense reflections: 0.0811
• Weighted residual factors for all reflections included in the refinement: 0.0885
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No