Information card for entry 1557984

Structure parameters

• Formula: C17 H21 Br Ir N3 O3
• Calculated formula: C17 H21 Br Ir N3 O3
• Title of publication: Effective N-methylation of nitroarenes with methanol catalyzed by a functionalized NHC-based iridium catalyst: a green approach to N-methyl amines
• Authors of publication: González-Lainez, Miguel; Jiménez, M. Victoria; Passarelli, Vincenzo; Pérez-Torrente, Jesús J.
• Journal of publication: Catalysis Science & Technology
• Year of publication: 2020
• Journal volume: 10
• Journal issue: 10
• Pages of publication: 3458 - 3467
• a: 9.2294 ± 0.0009 Å
• b: 11.1211 ± 0.0011 Å
• c: 11.892 ± 0.0019 Å
• α: 99.157 ± 0.001°
• β: 110.946 ± 0.002°
• γ: 114.394 ± 0.001°
• Cell volume: 968.3 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0313
• Residual factor for significantly intense reflections: 0.029
• Weighted residual factors for significantly intense reflections: 0.0727
• Weighted residual factors for all reflections included in the refinement: 0.074
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No