Information card for entry 1564725

Structure parameters

• Formula: C21 H27 Cl Ir N5
• Calculated formula: C21 H27 Cl Ir N5
• SMILES: [Ir]12345(Cl)([N](=NN1c1ccc(cc1)C)c1nn(C)cc1)[c]1([c]5([c]4([c]3([c]21C)C)C)C)C
• Title of publication: Base-free transfer hydrogenation of aryl-ketones, alkyl-ketones and alkenones catalyzed by an IrIIICp* complex bearing a triazenide ligand functionalized with pyrazole
• Authors of publication: Medrano-Castillo, Layla J.; Collazo-Flores, Miguel Á.; Camarena-Díaz, Juan P.; Correa-Ayala, Erick; Chávez, Daniel; Grotjahn, Douglas B.; Rheingold, Arnold L.; Miranda-Soto, Valentín; Parra-Hake, Miguel
• Journal of publication: Inorganica Chimica Acta
• Year of publication: 2020
• Journal volume: 507
• Pages of publication: 119551
• a: 18.5347 ± 0.0013 Å
• b: 7.4472 ± 0.0005 Å
• c: 17.8595 ± 0.0012 Å
• α: 90°
• β: 118.671 ± 0.003°
• γ: 90°
• Cell volume: 2162.9 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0494
• Residual factor for significantly intense reflections: 0.0319
• Weighted residual factors for significantly intense reflections: 0.0581
• Weighted residual factors for all reflections included in the refinement: 0.0627
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No