Information card for entry 4518989

Structure parameters

• Formula: C14 H11 Mo N3 O4
• Calculated formula: C14 H11 Mo N3 O4
• SMILES: [Mo]1(C#[O])(=C2N(C=CN2C)Cc2[n]1cccc2)(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: 8.4036 ± 0.0013 Å
• b: 8.9796 ± 0.0011 Å
• c: 11.167 ± 0.001 Å
• α: 79.028 ± 0.009°
• β: 81.338 ± 0.01°
• γ: 63.09 ± 0.014°
• Cell volume: 735.69 ± 0.18 ų
• Cell temperature: 149.99 ± 0.1 K
• Ambient diffraction temperature: 149.99 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.117
• Residual factor for significantly intense reflections: 0.1079
• Weighted residual factors for significantly intense reflections: 0.2775
• Weighted residual factors for all reflections included in the refinement: 0.2885
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No