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Information card for entry 1545365
Preview
| Coordinates | 1545365.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C55 H80 B Mg N3 O3 |
|---|---|
| Calculated formula | C55 H80 B Mg N3 O3 |
| Title of publication | Hydrodeoxygenation of isocyanates: snapshots of a magnesium-mediated CO bond cleavage |
| Authors of publication | Yang, Yan; Anker, Mathew D.; Fang, Jian; Mahon, Mary F.; Maron, Laurent; Weetman, Catherine; Hill, Michael S. |
| Journal of publication | Chem. Sci. |
| Year of publication | 2017 |
| Journal volume | 8 |
| Journal issue | 5 |
| Pages of publication | 3529 |
| a | 9.17488 ± 0.00014 Å |
| b | 19.0562 ± 0.0003 Å |
| c | 30.0078 ± 0.0006 Å |
| α | 90° |
| β | 93.281 ± 0.0017° |
| γ | 90° |
| Cell volume | 5237.91 ± 0.16 Å3 |
| Cell temperature | 150.01 ± 0.1 K |
| Ambient diffraction temperature | 150.01 ± 0.1 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0623 |
| Residual factor for significantly intense reflections | 0.0472 |
| Weighted residual factors for significantly intense reflections | 0.1163 |
| Weighted residual factors for all reflections included in the refinement | 0.1262 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.017 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 196332 (current) | 2017-05-06 | cif/ Updating files of 1545365, 1545366, 1545367, 1545368, 1545369, 1545370 Original log message: Adding full bibliography for 1545365--1545370.cif. |
1545365.cif |
| 192695 | 2017-03-02 | cif/ Adding structures of 1545365, 1545366, 1545367, 1545368, 1545369, 1545370 via cif-deposit CGI script. |
1545365.cif |
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Users of the data should acknowledge the original authors of the
structural data.