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Information card for entry 4121897
Preview
Coordinates | 4121897.cif |
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Original paper (by DOI) | HTML |
Formula | C17 H42 B Fe N O P2 |
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Calculated formula | C17 H42 B Fe N O P2 |
SMILES | [FeH]12([P](CC[NH]2CC[P]1(C(C)C)C(C)C)(C(C)C)C(C)C)(C#[O])[H][BH3] |
Title of publication | Iron-Based Catalysts for the Hydrogenation of Esters to Alcohols. |
Authors of publication | Chakraborty, Sumit; Dai, Huiguang; Bhattacharya, Papri; Fairweather, Neil T.; Gibson, Michael S.; Krause, Jeanette A.; Guan, Hairong |
Journal of publication | Journal of the American Chemical Society |
Year of publication | 2014 |
Journal volume | 136 |
Journal issue | 22 |
Pages of publication | 7869 |
a | 8.1326 ± 0.0001 Å |
b | 14.0809 ± 0.0002 Å |
c | 19.425 ± 0.0003 Å |
α | 90° |
β | 91.717 ± 0.001° |
γ | 90° |
Cell volume | 2223.44 ± 0.05 Å3 |
Cell temperature | 150 ± 2 K |
Ambient diffraction temperature | 150 ± 2 K |
Number of distinct elements | 7 |
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 | 0.0446 |
Residual factor for significantly intense reflections | 0.0366 |
Weighted residual factors for significantly intense reflections | 0.0929 |
Weighted residual factors for all reflections included in the refinement | 0.0979 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.042 |
Diffraction radiation wavelength | 1.54178 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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