Information card for entry 1557983

Structure parameters

• Formula: C23 H33 Br Ir N3 O
• Calculated formula: C23 H33 Br Ir N3 O
• SMILES: C1(N(C=CN1Cc1cccc(COC)n1)C(C)(C)C)=[Ir]123([CH]4=[CH]1CC[CH]2=[CH]3CC4)Br
• 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: 8.5663 ± 0.0003 Å
• b: 11.0966 ± 0.0004 Å
• c: 24.1272 ± 0.0009 Å
• α: 90°
• β: 98.595 ± 0.001°
• γ: 90°
• Cell volume: 2267.7 ± 0.14 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0313
• Residual factor for significantly intense reflections: 0.0236
• Weighted residual factors for significantly intense reflections: 0.049
• Weighted residual factors for all reflections included in the refinement: 0.0514
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No