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Information card for entry 7005779
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| Coordinates | 7005779.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | (Re(CO)3(NH2CH2CH(pz)2))Br |
|---|---|
| Formula | C12 H15 Br N5 O4 Re |
| Calculated formula | C12 H15 Br N5 O4 Re |
| SMILES | [Br-].[Re]12(C#[O])(C#[O])(C#[O])[n]3n(ccc3)C(n3[n]1ccc3)C[NH2]2.OC |
| Title of publication | Rhenium and technetium tricarbonyl complexes anchored by pyrazole-based tripods: novel lead structures for the design of myocardial imaging agents. |
| Authors of publication | Maria, Leonor; Cunha, Susana; Videira, Margarida; Gano, Lurdes; Paulo, António; Santos, Isabel C.; Santos, Isabel |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2007 |
| Journal issue | 28 |
| Pages of publication | 3010 - 3019 |
| a | 12.59 ± 0.0002 Å |
| b | 10.0842 ± 0.0002 Å |
| c | 14.5569 ± 0.0002 Å |
| α | 90 ± 0.001° |
| β | 110.319 ± 0.001° |
| γ | 90 ± 0.001° |
| Cell volume | 1733.14 ± 0.05 Å3 |
| Cell temperature | 130 ± 2 K |
| Ambient diffraction temperature | 130 ± 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 | 0.0413 |
| Residual factor for significantly intense reflections | 0.0345 |
| Weighted residual factors for significantly intense reflections | 0.0902 |
| Weighted residual factors for all reflections included in the refinement | 0.0938 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.07 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179761 (current) | 2016-03-25 | cif/7/00/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/00/57. |
7005779.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7005779.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7005779.cif |
| 1186 | 2010-06-03 | Adding CIFs from Chem-Comm-2010_20-22/ and Dalton-Trans-2007/ processing. | 7005779.cif |
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Users of the data should acknowledge the original authors of the
structural data.