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Information card for entry 1502664
Preview
| Coordinates | 1502664.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C25 H52 Gd N5 O10 S |
|---|---|
| Calculated formula | C25 H52 Gd N5 O10 S |
| SMILES | [Gd]1234567(OC(=O)C[N]95CC[N]4(CC[N]7(CC[N]6(CC9)CC(=O)O1)CC(=O)O2)CCCCCCCCCS)OC(=[O]3)C.O.O.[NH4+] |
| Title of publication | Design, synthesis, and evaluation of 1,4,7,10-tetraazacyclododecane-1,4,7-triacetic acid derived, redox-sensitive contrast agents for magnetic resonance imaging. |
| Authors of publication | Raghunand, Natarajan; Guntle, Gerald P.; Gokhale, Vijay; Nichol, Gary S.; Mash, Eugene A.; Jagadish, Bhumasamudram |
| Journal of publication | Journal of medicinal chemistry |
| Year of publication | 2010 |
| Journal volume | 53 |
| Journal issue | 18 |
| Pages of publication | 6747 - 6757 |
| a | 8.0364 ± 0.0013 Å |
| b | 10.4906 ± 0.0017 Å |
| c | 21.799 ± 0.004 Å |
| α | 76.573 ± 0.003° |
| β | 86.307 ± 0.003° |
| γ | 88.816 ± 0.003° |
| Cell volume | 1783.8 ± 0.5 Å3 |
| Cell temperature | 223 ± 2 K |
| Ambient diffraction temperature | 223 ± 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 | 0.0331 |
| Residual factor for significantly intense reflections | 0.0275 |
| Weighted residual factors for significantly intense reflections | 0.0672 |
| Weighted residual factors for all reflections included in the refinement | 0.069 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.074 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176729 (current) | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1502664.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1502664.cif |
| 36617 | 2012-03-01 | ../uploads/cif-deposit/cod/cif Adding structures of 1502664 via cif-deposit CGI script. |
1502664.cif |
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Users of the data should acknowledge the original authors of the
structural data.