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Information card for entry 4119182
Preview
| Coordinates | 4119182.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C14 H26 Mg O3 |
|---|---|
| Calculated formula | C14 H26 Mg O3 |
| SMILES | [Mg](CC=C)(CC=C)([O]1CCCC1)[O]1CC[O](CC1)[Mg](CC=C)(CC=C)([O]1CCCC1)[O]1CCOCC1 |
| Title of publication | Cationic, Neutral, and Anionic Allyl Magnesium Compounds: Unprecedented Ligand Conformations and Reactivity Toward Unsaturated Hydrocarbons |
| Authors of publication | Crispin Lichtenberg; Thomas P. Spaniol; Ilja Peckermann; Timothy P. Hanusa; Jun Okuda |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2013 |
| Journal volume | 135 |
| Pages of publication | 811 - 821 |
| a | 12.773 ± 0.008 Å |
| b | 8.873 ± 0.006 Å |
| c | 14.54 ± 0.009 Å |
| α | 90° |
| β | 112.157 ± 0.008° |
| γ | 90° |
| Cell volume | 1526.2 ± 1.7 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.039 |
| Residual factor for significantly intense reflections | 0.0363 |
| Weighted residual factors for significantly intense reflections | 0.1032 |
| Weighted residual factors for all reflections included in the refinement | 0.1059 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.055 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301833 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
4119182.cif |
| 178962 | 2016-03-22 | cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/91. |
4119182.cif |
| 103252 | 2014-02-27 | cif/ Adding structures of 4119182 via cif-deposit CGI script. |
4119182.cif |
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Users of the data should acknowledge the original authors of the
structural data.