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Information card for entry 4310232
Preview
| Coordinates | 4310232.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C31 H60 N5 O6 Re S4 |
|---|---|
| Calculated formula | C31 H60 N5 O6 Re S4 |
| SMILES | [Re]123(S[C@H]([C@H](S1)C(=O)NCCC[NH2+]CCCNC(=O)[C@H](S2)[C@H](S3)C(=O)N(CC(C)C)CC(C)C)C(=O)N(CC(C)C)CC(C)C)=O.CO |
| Title of publication | Novel Rhenium Chelate System Derived from Dimercaptosuccinic Acid for the Selective Labeling of Biomolecules |
| Authors of publication | Tobias K. Heinrich; Werner Kraus; Hans-Jürgen Pietzsch; Sepp Seifert; Christoph Smuda; Hartmut Spies |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2005 |
| Journal volume | 44 |
| Pages of publication | 9930 - 9937 |
| a | 10.576 ± 0.006 Å |
| b | 12.616 ± 0.007 Å |
| c | 16.991 ± 0.009 Å |
| α | 98.539 ± 0.011° |
| β | 97.841 ± 0.011° |
| γ | 108.967 ± 0.01° |
| Cell volume | 2078 ± 2 Å3 |
| Cell temperature | 273 ± 2 K |
| Ambient diffraction temperature | 273 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0641 |
| Residual factor for significantly intense reflections | 0.0403 |
| Weighted residual factors for significantly intense reflections | 0.0734 |
| Weighted residual factors for all reflections included in the refinement | 0.077 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.852 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179141 (current) | 2016-03-23 | cif/4/31/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/31/02. |
4310232.cif |
| 120093 | 2014-07-12 | Adding DOIs to range 4/31 structures. | 4310232.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4310232.cif |
| 1526 | 2010-09-26 | cif/4/ Adding new CIFs from Inorg. Chem. 2005 deposited via Web deposition site to the COD test database (and transferede to the main COD database after renaming). |
4310232.cif |
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Users of the data should acknowledge the original authors of the
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