Information card for entry 4518990

Structure parameters

• Chemical name: Mo-1
• Formula: C13 H12 Mo N4 O4
• Calculated formula: C13 H12 Mo N4 O4
• 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: 13.3874 ± 0.0002 Å
• b: 8.8532 ± 0.0001 Å
• c: 25.1701 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2983.19 ± 0.07 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0397
• Residual factor for significantly intense reflections: 0.0347
• Weighted residual factors for significantly intense reflections: 0.0905
• Weighted residual factors for all reflections included in the refinement: 0.0946
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No