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Information card for entry 4340416
Preview
| Coordinates | 4340416.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C12 H14 Br N2 O3 Re S |
|---|---|
| Calculated formula | C12 H14 Br N2 O3 Re S |
| SMILES | [Re]12([S](CCc3[n]1cccc3)CC[NH2]2)(C#[O])(C#[O])C#[O].[Br-] |
| Title of publication | (S)-(2-(2'-Pyridyl)ethyl)cysteamine and (S)-(2-(2'-pyridyl)ethyl)-d,l-homocysteine as ligands for the "fac-[M(CO)(3)](+)" (M = Re, (99m)Tc) core. |
| Authors of publication | Karagiorgou, O.; Patsis, G.; Pelecanou, M.; Raptopoulou, C. P.; Terzis, A.; Siatra-Papastaikoudi, T; Alberto, R.; Pirmettis, I.; Papadopoulos, M. |
| Journal of publication | Inorganic chemistry |
| Year of publication | 2005 |
| Journal volume | 44 |
| Journal issue | 12 |
| Pages of publication | 4118 - 4120 |
| a | 9.981 ± 0.003 Å |
| b | 14.23 ± 0.003 Å |
| c | 12.264 ± 0.003 Å |
| α | 90° |
| β | 112.747 ± 0.009° |
| γ | 90° |
| Cell volume | 1606.4 ± 0.7 Å3 |
| Cell temperature | 298 K |
| Ambient diffraction temperature | 298 K |
| Number of distinct elements | 7 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0456 |
| Residual factor for significantly intense reflections | 0.0399 |
| Weighted residual factors for significantly intense reflections | 0.1069 |
| Weighted residual factors for all reflections included in the refinement | 0.1117 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.079 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179507 (current) | 2016-03-23 | cif/4/34/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/34/04. |
4340416.cif |
| 132589 | 2015-03-02 | cif/ (antanas@koala.ibt.lt) Multiple CIFs contained incorrect '_refined_diff_density_rms' tag values, consisting of the actual numerical values and a trailing substrings that were accidentaly concatinated to the end of the values. The values were malformed upon deposition due to incorrect comment markup (comments were not prefixed with a '#' symbol). The folllowing command was carried to remove the trailing substrings: find . -name *.cif | xargs perl -0777 -i -pe "s/_refine_diff_density_rms\s*\'(\d*\.\d*)\s.*/_refine_diff_density_rms \1/" After the modifications 'cif_filter' script was used on all affected CIFs and changed values were inspected manually to avoid introduction of new errors (the trailling string might not be an artifact, but a misplaced e.s.d. value or a measurement unit symbol that implies the need of numerical value conversion). |
4340416.cif |
| 119838 | 2014-07-09 | cif/ Adding structures of 4340416, 4340417 via cif-deposit CGI script. |
4340416.cif |
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Users of the data should acknowledge the original authors of the
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