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Information card for entry 4107379
Preview
| Coordinates | 4107379.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C13 H12 N O6 Re |
|---|---|
| Calculated formula | C13 H12 N O6 Re |
| SMILES | [Re]1234(C#[O])(C#[O])(C#[O])[cH]5[cH]1[cH]2[cH]3[c]45C(=O)NCC(=O)OCC |
| Title of publication | Metal-Mediated Retro Diels-Alder of Dicyclopentadiene Derivatives: A Convenient Synthesis of [(Cp-R)M(CO)3] (M = 99mTc, Re) Complexes |
| Authors of publication | Liu, Yu; Spingler, Bernhard; Schmutz, Paul; Alberto, Roger |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2008 |
| Journal volume | 130 |
| Journal issue | 5 |
| Pages of publication | 1554 - 1555 |
| a | 9.9948 ± 0.0011 Å |
| b | 11.9574 ± 0.0012 Å |
| c | 12.8209 ± 0.0013 Å |
| α | 98.31 ± 0.012° |
| β | 99.288 ± 0.012° |
| γ | 103.772 ± 0.012° |
| Cell volume | 1441.7 ± 0.3 Å3 |
| Cell temperature | 183 ± 2 K |
| Ambient diffraction temperature | 183 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0459 |
| Residual factor for significantly intense reflections | 0.0362 |
| Weighted residual factors for significantly intense reflections | 0.1025 |
| Weighted residual factors for all reflections included in the refinement | 0.1067 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.991 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 219213 (current) | 2019-10-09 | cif/4/ Updated bibliographic information in entries 4107378-4107380, 4121939. |
4107379.cif |
| 178819 | 2016-03-21 | cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/73. |
4107379.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4107379.cif |
| 89807 | 2013-11-12 | smi/4 Adding SMILES of metal carbonyls. |
4107379.cif |
| 55044 | 2012-05-02 | cif/ Adding structures of 4107379 via cif-deposit CGI script. |
4107379.cif |
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Users of the data should acknowledge the original authors of the
structural data.