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Information card for entry 1506333
Preview
| Coordinates | 1506333.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C12.5 H14 Cl4 N6 O5 Re |
|---|---|
| Calculated formula | C12.5 H14 Cl4 N6 O5 Re |
| SMILES | [Re]1(Cl)(Cl)(Cl)([n]2c(N=[NH]1)ccc(c2)C(=O)O)[N]#N=c1[nH]cc(cc1)C(=O)O.Cl.CO.O |
| Title of publication | N,N-Bis(2-mercaptoethyl)methylamine: A New Coligand for Tc-99m Labeling of Hydrazinonicotinamide Peptides |
| Authors of publication | Banerjee, Sangeeta R.; Maresca, Kevin P.; Stephenson, Karin A.; Valliant, John F.; Babich, John W.; Graham, Wendy A.; Barzana, Marlene; Dong, Qing; Fischman, Alan J.; Zubieta, Jon |
| Journal of publication | Bioconjugate Chemistry |
| Year of publication | 2005 |
| Journal volume | 16 |
| Journal issue | 4 |
| Pages of publication | 885 |
| a | 14.024 ± 0.0008 Å |
| b | 13.1938 ± 0.0008 Å |
| c | 13.2801 ± 0.0008 Å |
| α | 90° |
| β | 112.906 ± 0.001° |
| γ | 90° |
| Cell volume | 2263.5 ± 0.2 Å3 |
| Cell temperature | 91 ± 2 K |
| Ambient diffraction temperature | 91 ± 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 | 0.0756 |
| Residual factor for significantly intense reflections | 0.06 |
| Weighted residual factors for significantly intense reflections | 0.1107 |
| Weighted residual factors for all reflections included in the refinement | 0.1254 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.105 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301775 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure. |
1506333.cif |
| 176435 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2. |
1506333.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). |
1506333.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1506333.cif |
| 50002 | 2012-03-31 | ../uploads/cif-deposit/cod/cif Adding structures of 1506333 via cif-deposit CGI script. |
1506333.cif |
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Users of the data should acknowledge the original authors of the
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