Information card for entry 4065376

Structure parameters

• Formula: C20 H26 Br Ir N2 O
• Calculated formula: C20 H26 Br Ir N2 O
• SMILES: [Ir]123(Br)(=C4N(C=CN4Cc4ccccc4OC)C)[CH]4=[CH]1CC[CH]2=[CH]3CC4
• Title of publication: Iridium(I) Complexes with Hemilabile N-Heterocyclic Carbenes: Efficient and Versatile Transfer Hydrogenation Catalysts
• Authors of publication: Jiménez, M. Victoria; Fernández-Tornos, Javier; Pérez-Torrente, Jesús J.; Modrego, Francisco J.; Winterle, Sonja; Cunchillos, Carmen; Lahoz, Fernando J.; Oro, Luis A.
• Journal of publication: Organometallics
• Year of publication: 2011
• Journal volume: 30
• Journal issue: 20
• Pages of publication: 5493
• a: 14.346 ± 0.002 Å
• b: 10.8182 ± 0.0017 Å
• c: 14.463 ± 0.002 Å
• α: 90°
• β: 119.226 ± 0.002°
• γ: 90°
• Cell volume: 1958.9 ± 0.5 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: 0.0312
• Residual factor for significantly intense reflections: 0.0269
• Weighted residual factors for significantly intense reflections: 0.0634
• Weighted residual factors for all reflections included in the refinement: 0.0651
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No