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Information card for entry 7240973
Preview
| Coordinates | 7240973.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 | 7.0834 ± 0.0005 Å |
| b | 12.8271 ± 0.0009 Å |
| c | 13.8555 ± 0.0009 Å |
| α | 77.196 ± 0.002° |
| β | 85.946 ± 0.002° |
| γ | 81.281 ± 0.002° |
| Cell volume | 1212.51 ± 0.14 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0555 |
| Residual factor for significantly intense reflections | 0.0445 |
| Weighted residual factors for significantly intense reflections | 0.1079 |
| Weighted residual factors for all reflections included in the refinement | 0.1144 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.014 |
| 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. |
7240973.cif |
| 254756 | 2020-08-04 | cif/ Adding structures of 7240972, 7240973, 7240974 via cif-deposit CGI script. |
7240973.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.