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Information card for entry 4345200
Preview
| Coordinates | 4345200.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | N-(2,5-Dihydroxybenzyl)-N,N?-bis(2-pyridinylmethyl)-1,2- ethanediamine trifluoroacetate |
|---|---|
| Formula | C23 H25 F3 N4 O4 |
| Calculated formula | C23 H25 F3 N4 O4 |
| Title of publication | Adding a Second Quinol to a Redox-Responsive MRI Contrast Agent Improves Its Relaxivity Response to H2O2. |
| Authors of publication | Yu, Meng; Ward, Meghan B.; Franke, Alicja; Ambrose, Stephen L.; Whaley, Zachary L.; Bradford, Thomas Miller; Gorden, John D.; Beyers, Ronald J.; Cattley, Russell C.; Ivanović-Burmazović, Ivana; Schwartz, Dean D.; Goldsmith, Christian R. |
| Journal of publication | Inorganic chemistry |
| Year of publication | 2017 |
| Journal volume | 56 |
| Journal issue | 5 |
| Pages of publication | 2812 - 2826 |
| a | 14.7986 ± 0.0009 Å |
| b | 13.1965 ± 0.0008 Å |
| c | 11.7993 ± 0.0007 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2304.3 ± 0.2 Å3 |
| Cell temperature | 180 ± 2 K |
| Ambient diffraction temperature | 180 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 33 |
| Hermann-Mauguin space group symbol | P n a 21 |
| Hall space group symbol | P 2c -2n |
| Residual factor for all reflections | 0.0813 |
| Residual factor for significantly intense reflections | 0.0496 |
| Weighted residual factors for significantly intense reflections | 0.1148 |
| Weighted residual factors for all reflections included in the refinement | 0.1231 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.936 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301840 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/34/ Each referenced PubChem compound corresponds to the full crystal structure. |
4345200.cif |
| 194794 | 2017-04-04 | cif/ Updating files of 4345200, 4345201, 4345202 Original log message: Adding full bibliography for 4345200--4345202.cif. |
4345200.cif |
| 192034 | 2017-02-14 | cif/ Adding structures of 4345200, 4345201, 4345202 via cif-deposit CGI script. |
4345200.cif |
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Users of the data should acknowledge the original authors of the
structural data.