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Information card for entry 7240972
Preview
| Coordinates | 7240972.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C26 H19 N5 O8 |
|---|---|
| Calculated formula | C26 H19 N5 O8 |
| SMILES | c1(cc(cc(c1)N(=O)=O)N(=O)=O)N(=O)=O.c1(c2ccccc2cc2ccccc12)C(=O)[O-].c1(cccc[nH+]1)N |
| Title of publication | All good things come in threes: first example of a trimorphic, ternary molecular salt complex |
| Authors of publication | Lemmerer, Andreas |
| Journal of publication | CrystEngComm |
| Year of publication | 2020 |
| a | 6.8892 ± 0.0002 Å |
| b | 13.9675 ± 0.0003 Å |
| c | 24.3771 ± 0.0006 Å |
| α | 90° |
| β | 93.534 ± 0.001° |
| γ | 90° |
| Cell volume | 2341.22 ± 0.1 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0561 |
| Residual factor for significantly intense reflections | 0.0401 |
| Weighted residual factors for significantly intense reflections | 0.1026 |
| Weighted residual factors for all reflections included in the refinement | 0.1112 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.043 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301870 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 7/24/ Each referenced PubChem compound corresponds to the full crystal structure. |
7240972.cif |
| 254756 | 2020-08-04 | cif/ Adding structures of 7240972, 7240973, 7240974 via cif-deposit CGI script. |
7240972.cif |
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Users of the data should acknowledge the original authors of the
structural data.