Information card for entry 1564726

Structure parameters

• Formula: C11 H13 N5
• Calculated formula: C11 H13 N5
• SMILES: n1(nc(/N=N/Nc2ccc(cc2)C)cc1)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: 14.277 ± 0.003 Å
• b: 5.6216 ± 0.0013 Å
• c: 14.489 ± 0.002 Å
• α: 90°
• β: 106.847 ± 0.006°
• γ: 90°
• Cell volume: 1113 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• 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: 0.0769
• Residual factor for significantly intense reflections: 0.0422
• Weighted residual factors for significantly intense reflections: 0.1019
• Weighted residual factors for all reflections included in the refinement: 0.1152
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No