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Information card for entry 4518989
Preview
Coordinates | 4518989.cif |
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Original paper (by DOI) | HTML |
Formula | C14 H11 Mo N3 O4 |
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Calculated formula | C14 H11 Mo N3 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 | 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 Å3 |
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 |
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