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Information card for entry 4110974
Preview
| Coordinates | 4110974.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C27 H63 Mg2 N3 O Si6 |
|---|---|
| Calculated formula | C27 H63 Mg2 N3 O Si6 |
| Title of publication | Kinetics and Mechanism of Ketone Enolization Mediated by Magnesium Bis(hexamethyldisilazide) |
| Authors of publication | Xuyang He; J. Jacob Morris; Bruce C. Noll; Seth N. Brown; Kenneth W. Henderson |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2006 |
| Journal volume | 128 |
| Pages of publication | 13599 - 13610 |
| a | 9.0548 ± 0.0005 Å |
| b | 14.5893 ± 0.0007 Å |
| c | 15.6973 ± 0.0008 Å |
| α | 84.429 ± 0.002° |
| β | 83.604 ± 0.002° |
| γ | 79.376 ± 0.002° |
| Cell volume | 2019.2 ± 0.18 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0493 |
| Residual factor for significantly intense reflections | 0.0377 |
| Weighted residual factors for significantly intense reflections | 0.0994 |
| Weighted residual factors for all reflections included in the refinement | 0.1106 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.108 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| 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. |
4110974.cif |
| 178880 | 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 4/11/09. |
4110974.cif |
| 120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4110974.cif |
| 60181 | 2012-06-14 | cif/ Adding structures of 4110974 via cif-deposit CGI script. |
4110974.cif |
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Users of the data should acknowledge the original authors of the
structural data.