Information card for entry 4085514

Structure parameters

• Formula: C28.5 H36 Br Cl Ir N6 O0.5
• Calculated formula: C28 H34 Br Ir N6 O0.5
• SMILES: [Ir]123([CH]4=[CH]1CC[CH]2=[CH]3CC4)(=C1N(C=CN1C)Cc1ncccc1)=C1N(C=CN1C)Cc1ncccc1.[Br-].O
• Title of publication: Mechanistic Insights into Transfer Hydrogenation Catalysis by [Ir(cod)(NHC)2]+ Complexes with Functionalized N-Heterocyclic Carbene Ligands
• Authors of publication: Jiménez, M. Victoria; Fernández-Tornos, Javier; Pérez-Torrente, Jesús J.; Modrego, Francisco J.; García-Orduña, Pilar; Oro, Luis A.
• Journal of publication: Organometallics
• Year of publication: 2015
• Journal volume: 34
• Journal issue: 5
• Pages of publication: 926
• a: 10.39 ± 0.006 Å
• b: 14.148 ± 0.008 Å
• c: 20.021 ± 0.011 Å
• α: 88.505 ± 0.008°
• β: 89.648 ± 0.008°
• γ: 78.507 ± 0.008°
• Cell volume: 2883 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0885
• Residual factor for significantly intense reflections: 0.0498
• Weighted residual factors for significantly intense reflections: 0.1081
• Weighted residual factors for all reflections included in the refinement: 0.1215
• Goodness-of-fit parameter for all reflections included in the refinement: 0.879
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No