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Information card for entry 7039931
Preview
| Coordinates | 7039931.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C12 H12 K N O7 |
|---|---|
| Calculated formula | C12 H12 K N O7 |
| Title of publication | Structural and spectroscopic insight into the metal binding properties of the o-aminophenol-N,N,O-triacetic acid (APTRA) chelator: implications for design of metal indicators. |
| Authors of publication | Brady, Michael; Piombo, Sebastian D.; Hu, Chunhua; Buccella, Daniela |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2016 |
| Journal volume | 45 |
| Journal issue | 31 |
| Pages of publication | 12458 - 12464 |
| a | 12.6083 ± 0.0007 Å |
| b | 12.3265 ± 0.0007 Å |
| c | 8.986 ± 0.0005 Å |
| α | 90° |
| β | 104.506 ± 0.001° |
| γ | 90° |
| Cell volume | 1352.05 ± 0.13 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0401 |
| Residual factor for significantly intense reflections | 0.0299 |
| Weighted residual factors for significantly intense reflections | 0.0692 |
| Weighted residual factors for all reflections included in the refinement | 0.0748 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.038 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301849 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/03/ Each referenced PubChem compound corresponds to the full crystal structure. |
7039931.cif |
| 185457 | 2016-08-07 | cif/ Updating files of 7039931, 7039932, 7039933, 7039934 Original log message: Adding full bibliography for 7039931--7039934.cif. |
7039931.cif |
| 184541 | 2016-07-20 | cif/ Adding structures of 7039931, 7039932, 7039933, 7039934 via cif-deposit CGI script. |
7039931.cif |
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Users of the data should acknowledge the original authors of the
structural data.