Information card for entry 4518991

Structure parameters

• Formula: C17 H20 Mo N4 O4
• Calculated formula: C17 H20 Mo N4 O4
• SMILES: [Mo]1(=C2N(C=CN2CN2C=1N(C(C)C)C=C2)C(C)C)(C#[O])(C#[O])(C#[O])C#[O]
• Title of publication: Enhanced Hydride Donation Achieved Molybdenum Catalyzed Direct N-Alkylation of Anilines or Nitroarenes with Alcohols: From Computational Design to Experiment
• Authors of publication: Li, Weikang; Huang, Ming; Liu, Jiahao; Huang, Yong-Liang; Lan, Xiao-Bing; Ye, Zongren; Zhao, Cunyuan; Liu, Yan; Ke, Zhuofeng
• Journal of publication: ACS Catalysis
• Year of publication: 2021
• Journal volume: 11
• Journal issue: 16
• Pages of publication: 10377 - 10382
• a: 7.898 ± 0.0005 Å
• b: 14.1645 ± 0.0008 Å
• c: 17.4273 ± 0.001 Å
• α: 90°
• β: 98.613 ± 0.003°
• γ: 90°
• Cell volume: 1927.6 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• 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: 0.0665
• Residual factor for significantly intense reflections: 0.0452
• Weighted residual factors for significantly intense reflections: 0.114
• Weighted residual factors for all reflections included in the refinement: 0.1262
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 1.34138 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No