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Information card for entry 4115404
Preview
| Coordinates | 4115404.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C48 H66 Li2 N2 O8 P2 |
|---|---|
| Calculated formula | C48 H66 Li2 N2 O8 P2 |
| Title of publication | [Li{CH(Me)P(Ph)2(NCO2Me)}2(THF)2]: Crystal, Solution, and Calculated Structure of aN-Delocalized Lithium Phosphazene |
| Authors of publication | Ignacio Fernández; Julia María Álvarez Gutíerrez; Nikolaus Kocher; Dirk Leusser; Dietmar Stalke; Javier González; Fernando López Ortiz |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2002 |
| Journal volume | 124 |
| Pages of publication | 15184 - 15185 |
| a | 13.435 ± 0.003 Å |
| b | 16.162 ± 0.003 Å |
| c | 10.858 ± 0.002 Å |
| α | 90° |
| β | 100.46 ± 0.003° |
| γ | 90° |
| Cell volume | 2318.5 ± 0.8 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 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 | 0.0821 |
| Residual factor for significantly intense reflections | 0.0593 |
| Weighted residual factors for significantly intense reflections | 0.1527 |
| Weighted residual factors for all reflections included in the refinement | 0.1691 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.086 |
| 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. |
4115404.cif |
| 178925 | 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 4/11/54. |
4115404.cif |
| 120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4115404.cif |
| 68875 | 2012-11-21 | cif/ Adding structures of 4115404 via cif-deposit CGI script. |
4115404.cif |
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Users of the data should acknowledge the original authors of the
structural data.