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Information card for entry 7152109
Preview
| Coordinates | 7152109.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C31 H57 Cl3 N8 O10 Tb |
|---|---|
| Calculated formula | C31 H57 Cl3 N8 O10 Tb |
| SMILES | [Tb]1234567([O]=C(NCC#C)C[N]84CC[N]5(CC(=[O]1)NCC#C)CC[N]6(CC[N]7(CC(=[O]2)NCC#C)CC8)CC(=[O]3)NCC#C)[OH2].[Cl-].[Cl-].[Cl-].O.O.O.O.O=C(C)C |
| Title of publication | ParaCEST MRI contrast agents capable of derivatization via"click" chemistry. |
| Authors of publication | Milne, Mark; Chicas, Kirby; Li, Alex; Bartha, Robert; Hudson, Robert H. E. |
| Journal of publication | Organic & biomolecular chemistry |
| Year of publication | 2012 |
| Journal volume | 10 |
| Journal issue | 2 |
| Pages of publication | 287 - 292 |
| a | 10.8916 ± 0.0005 Å |
| b | 14.362 ± 0.0006 Å |
| c | 15.4604 ± 0.001 Å |
| α | 113.338 ± 0.002° |
| β | 103.205 ± 0.003° |
| γ | 99.22 ± 0.002° |
| Cell volume | 2075 ± 0.2 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 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 | 0.0263 |
| Residual factor for significantly intense reflections | 0.0224 |
| Weighted residual factors for significantly intense reflections | 0.0574 |
| Weighted residual factors for all reflections included in the refinement | 0.0598 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.066 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301861 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/15/ Each referenced PubChem compound corresponds to the full crystal structure. |
7152109.cif |
| 180307 | 2016-03-26 | cif/7/15/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/15/21. |
7152109.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7152109.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7152109.cif |
| 33523 | 2012-02-12 | ../uploads/cif-deposit/cod/cif Adding structures of 7152107, 7152108, 7152109, 7152110 via cif-deposit CGI script. |
7152109.cif |
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