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Information card for entry 4345202
Preview
| Coordinates | 4345202.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C28 H26 Br2 Mn N4 O8 |
|---|---|
| Calculated formula | C28 H26 Br2 Mn N4 O8 |
| SMILES | C1c2cccc[n]2[Mn]23([N]1(CC[N]3(Cc1[n]2cccc1)CC1=CC(=O)C=CC1=O)CC1=CC(=O)C=CC1=O)(Br)Br.O.O.O.O |
| 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 | 34.991 ± 0.002 Å |
| b | 34.991 ± 0.002 Å |
| c | 34.991 ± 0.002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 42842 ± 4 Å3 |
| Cell temperature | 180 ± 2 K |
| Ambient diffraction temperature | 180 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 230 |
| Hermann-Mauguin space group symbol | I a -3 d |
| Hall space group symbol | -I 4bd 2c 3 |
| Residual factor for all reflections | 0.087 |
| Residual factor for significantly intense reflections | 0.0578 |
| Weighted residual factors for significantly intense reflections | 0.164 |
| Weighted residual factors for all reflections included in the refinement | 0.2042 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.115 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 211196 (current) | 2018-09-27 | cod/ Removing the _chemical_name_common and _chemical_name_systematic data items that contained the summary chemical formula instead of the chemical name from 6249 entries. |
4345202.cif |
| 194794 | 2017-04-04 | cif/ Updating files of 4345200, 4345201, 4345202 Original log message: Adding full bibliography for 4345200--4345202.cif. |
4345202.cif |
| 192034 | 2017-02-14 | cif/ Adding structures of 4345200, 4345201, 4345202 via cif-deposit CGI script. |
4345202.cif |
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